Phenyl 3-{[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}benzoate

ID: ALA3730263

PubChem CID: 66799888

Max Phase: Preclinical

Molecular Formula: C22H16ClNO4S2

Molecular Weight: 457.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(S(=O)(=O)Nc2cccc(C(=O)Oc3ccccc3)c2)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C22H16ClNO4S2/c1-14-19-13-16(23)10-11-20(19)29-22(14)30(26,27)24-17-7-5-6-15(12-17)21(25)28-18-8-3-2-4-9-18/h2-13,24H,1H3

Standard InChI Key:  AFRAPZRZQPCSNB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3730263

   Phenyl 3-{[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}benzoate

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: 457.96

Molecular Weight (Monoisotopic): 457.0209

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.25

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 5.52

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -1.45

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data