N-[3-(1,1-Dioxo-1lambda^6-isothiazolidin-2-yl)-phenyl]-2-methoxy-5-methyl-benzenesulfonamide

ID: ALA4875031

Cas Number: 946337-91-3

PubChem CID: 7483019

Max Phase: Preclinical

Molecular Formula: C17H20N2O5S2

Molecular Weight: 396.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C)cc1S(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1

Standard InChI:  InChI=1S/C17H20N2O5S2/c1-13-7-8-16(24-2)17(11-13)26(22,23)18-14-5-3-6-15(12-14)19-9-4-10-25(19,20)21/h3,5-8,11-12,18H,4,9-10H2,1-2H3

Standard InChI Key:  KCKBCBJDYVVUFB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.0146  -18.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230  -17.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642  -20.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462  -20.8755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6058  -19.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3127  -21.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223  -20.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195  -19.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109  -19.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085  -18.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239  -18.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241  -19.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4260  -18.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196  -17.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086  -17.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343  -20.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952  -21.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016  -21.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096  -22.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091  -22.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  1  0
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  2 14  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 20 21  1  0
 19 20  1  0
 16 22  1  0
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  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
  8 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875031

   N-(3-(1,1-dioxidoisothiazolidin-2-yl)phenyl)-2-methoxy-5-methylbenzenesulfonamide

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: 396.49

Molecular Weight (Monoisotopic): 396.0814

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.02

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -2.38

References

1. Lee S, Lee S, Cil O, Diez-Cecilia E, Anderson MO, Verkman AS..  (2018)  Nanomolar-Potency 1,2,4-Triazoloquinoxaline Inhibitors of the Kidney Urea Transporter UT-A1.,  61  (7.0): [PMID:29589443] [10.1021/acs.jmedchem.8b00343]

Source

Source(1):

• Scientific Literature