4-chloro-N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase ID: 664686
• Molecular Formular: C22H28ClNO4S
• Molecular Mass: 437.98002
• Monoisotopic Mass: 437.14275706
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1ccc(cc1)Cl)C1CCCC1
• InChI: InChI=1S/C22H28ClNO4S/c1-16(2)28-22-14-17(8-13-21(22)27-3)15-24(19-6-4-5-7-19)29(25,26)20-11-9-18(23)10-12-20/h8-14,16,19H,4-7,15H2,1-3H3
• InChIKey: ZAHFIYKLJYSKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]benzenesulfonamide
• Synonyms: 4-chloro-N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1678886
• LogD (pH = 7.4): 5.1678886
• Log P: 5.1678886
• Molar Refractivity: 115.9337 cm^3
• Polarizability: 46.11567 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.78
• LOG S: -4.3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5