4-(2-tridecanamidoethyl)phenyl sulfamate

ID: ALA4529949

Cas Number: 183560-60-3

PubChem CID: 9844582

Max Phase: Preclinical

Molecular Formula: C21H36N2O4S

Molecular Weight: 412.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C21H36N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-21(24)23-18-17-19-13-15-20(16-14-19)27-28(22,25)26/h13-16H,2-12,17-18H2,1H3,(H,23,24)(H2,22,25,26)

Standard InChI Key:  OJSPHDOZFQKYKM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.9921   -3.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4048   -4.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.8132   -3.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8231   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8220   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5300   -4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2397   -4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2369   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5283   -3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1140   -4.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6986   -4.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9430   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6523   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3584   -3.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0677   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7739   -3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0708   -4.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4831   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1893   -3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8985   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6047   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3139   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0201   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7293   -3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4355   -3.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1447   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8509   -3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5601   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5 10  1  0
 10  2  1  0
  2 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529949

   N-[2-(4-sulfamoyloxyphenyl)ethyl]tridecanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.60

Molecular Weight (Monoisotopic): 412.2396

AlogP: 4.24

#Rotatable Bonds: 16

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.80

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.41

References

1. Saha T, Makar S, Swetha R, Gutti G, Singh SK..  (2019)  Estrogen signaling: An emanating therapeutic target for breast cancer treatment.,  177  [PMID:31129450] [10.1016/j.ejmech.2019.05.023]

Source

Source(1):

• Scientific Literature