5-Chloro-3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-benzothiophene-2-sulfonamide

ID: ALA3732213

PubChem CID: 56942777

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O3S2

Molecular Weight: 404.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(S(=O)(=O)Nc2cccc(-c3cnco3)c2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C18H13ClN2O3S2/c1-11-15-8-13(19)5-6-17(15)25-18(11)26(22,23)21-14-4-2-3-12(7-14)16-9-20-10-24-16/h2-10,21H,1H3

Standard InChI Key:  AWNGZAAXPFWDAQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3732213

   5-chloro-3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-1-benzothiophene-2-sulfonamide

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: 404.90

Molecular Weight (Monoisotopic): 404.0056

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 72.20

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.28

CX Basic pKa: 0.76

CX LogP: 4.13

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.77

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data