SID24797284

ID: ALA1536964

Cas Number: 696625-88-4

PubChem CID: 2975070

Max Phase: Preclinical

Molecular Formula: C12H16N2O6S2

Molecular Weight: 348.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H16N2O6S2/c1-2-13(11-6-7-21(17,18)9-11)22(19,20)12-5-3-4-10(8-12)14(15)16/h3-5,8,11H,2,6-7,9H2,1H3

Standard InChI Key:  JSPYSPFPYGKWQT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2854   -1.3575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.3331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -4.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -4.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  9  1  0
  1 12  1  0
  2  5  2  0
  2  6  2  0
  2 13  1  0
  2 16  1  0
  7 10  1  0
  8 10  2  0
  9 11  1  0
  9 17  1  0
 10 19  1  0
 11 13  1  0
 11 14  1  0
 12 15  1  0
 12 18  2  0
 14 16  1  0
 15 19  2  0
 17 22  1  0
 18 20  1  0
 19 21  1  0
 20 21  2  0
M  CHG  2   7  -1  10   1
M  END

Alternative Forms

1. Parent:

   

   ALA1536964

   N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-3-nitrobenzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.40

Molecular Weight (Monoisotopic): 348.0450

AlogP: 0.79

#Rotatable Bonds: 5

Polar Surface Area: 114.66

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.10

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -2.67

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays