3,5-dichloro-4-hydroxybenzenesulfonamide

ID: ALA503213

Chembl Id: CHEMBL503213

Cas Number: 31972-24-4

PubChem CID: 12526990

Max Phase: Preclinical

Molecular Formula: C6H5Cl2NO3S

Molecular Weight: 242.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1

Standard InChI:  InChI=1S/C6H5Cl2NO3S/c7-4-1-3(13(9,11)12)2-5(8)6(4)10/h1-2,10H,(H2,9,11,12)

Standard InChI Key:  YQSLMTQTHWSVHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA503213

   3,5-Dichloro-4-hydroxybenzenesulfonamide

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: 242.08

Molecular Weight (Monoisotopic): 240.9367

AlogP: 1.35

#Rotatable Bonds: 1

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.43

CX Basic pKa: ┄

CX LogP: 1.48

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.78

Np Likeness Score: -1.08

References

1. Innocenti A, Maresca A, Scozzafava A, Supuran CT..  (2008)  Carbonic anhydrase inhibitors: thioxolone versus sulfonamides for obtaining isozyme-selective inhibitors?,  18  (14): [PMID:18572406] [10.1016/j.bmcl.2008.06.024]

Source

Source(1):

• Scientific Literature