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

ID: ALA3732138

PubChem CID: 66799853

Max Phase: Preclinical

Molecular Formula: C19H18ClNO4S2

Molecular Weight: 423.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H18ClNO4S2/c1-3-9-25-18(22)13-5-4-6-15(10-13)21-27(23,24)19-12(2)16-11-14(20)7-8-17(16)26-19/h4-8,10-11,21H,3,9H2,1-2H3

Standard InChI Key:  RSQKCZFFZNTMRQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3732138

   Propyl 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: 423.94

Molecular Weight (Monoisotopic): 423.0366

AlogP: 5.23

#Rotatable Bonds: 6

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: 5.50

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.55

References

1.  (2012)  New compounds, 

Source

Source(1):

• Patent Bioactivity Data