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

ID: ALA3731235

PubChem CID: 56941887

Max Phase: Preclinical

Molecular Formula: C17H14ClNO4S2

Molecular Weight: 395.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1

Standard InChI:  InChI=1S/C17H14ClNO4S2/c1-10-14-9-12(18)6-7-15(14)24-17(10)25(21,22)19-13-5-3-4-11(8-13)16(20)23-2/h3-9,19H,1-2H3

Standard InChI Key:  ZLBHXMKNUSHLCO-UHFFFAOYSA-N

Molfile:  

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    5.2871    0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5164    1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3731235

   Methyl 3-{[(5-chloro-3-methyl-1-benzothien-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: 395.89

Molecular Weight (Monoisotopic): 395.0053

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 72.47

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.25

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.58

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data