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

• ChemBase ID: 398256
• Molecular Formular: C23H31NO4S
• Molecular Mass: 417.56154
• Monoisotopic Mass: 417.19737948
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C23H31NO4S/c1-17(2)28-23-15-19(11-14-22(23)27-4)16-24(20-7-5-6-8-20)29(25,26)21-12-9-18(3)10-13-21/h9-15,17,20H,5-8,16H2,1-4H3
• InChIKey: RDYICYFEBQEGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0772657
• LogD (pH = 7.4): 5.0772657
• Log P: 5.0772657
• Molar Refractivity: 116.1701 cm^3
• Polarizability: 45.993153 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: 5.57
• LOG S: -4.52
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5