N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 379017
• Molecular Formular: C20H27NO4S2
• Molecular Mass: 409.56268
• Monoisotopic Mass: 409.13815035
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1sccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C20H27NO4S2/c1-15(2)25-19-13-16(10-11-18(19)24-3)14-21(17-7-4-5-8-17)27(22,23)20-9-6-12-26-20/h6,9-13,15,17H,4-5,7-8,14H2,1-3H3
• InChIKey: XTLBDICTNRYTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]thiophene-2-sulfonamide
• Synonyms: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.79
• LOG S: -3.15
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 4.510282
• LogD (pH = 7.4): 4.510282
• Log P: 4.510282
• Molar Refractivity: 107.3946 cm^3
• Polarizability: 42.934868 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0