5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

• ChemBase ID: 129398
• Molecular Formular: C20H22ClN3O3S2
• Molecular Mass: 451.98998
• Monoisotopic Mass: 451.07911126
• SMILES: C1CNCCN1c1cc(ccc1OC)NS(=O)(=O)c1sc2ccc(Cl)cc2c1C
• Canonical SMILES: COc1ccc(cc1N1CCNCC1)NS(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
• InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
• Synonyms: SB-271,046; SB 271046

Database IDs

• CAS Number: 209481-20-9
• PubChem SID: 162223692
• PubChem CID: 5312149
• CHEMBL: 431298
• IUPHAR ligand ID: 276
• Wikipedia Title: SB-271,046

CALCULATED PROPERTIES

• Acid pKa: 6.4322987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0125964
• LogD (pH = 7.4): 2.9310358
• Log P: 2.9765599
• Molar Refractivity: 116.8834 cm^3
• Polarizability: 46.847363 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: Free Base