N-(cyclohexylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 613654
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)OC)ccc1)NCC1CCCCC1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H28N2O4S/c1-25-17-10-11-21(14-17)19(22)16-8-5-9-18(12-16)26(23,24)20-13-15-6-3-2-4-7-15/h5,8-9,12,15,17,20H,2-4,6-7,10-11,13-14H2,1H3
• InChIKey: YWALIDUIJCATIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(cyclohexylmethyl)-3-[(3-methoxypyrrolidin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1164386
• LogD (pH = 7.4): 2.1151848
• Log P: 2.1164546
• Molar Refractivity: 101.3395 cm^3
• Polarizability: 39.795406 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.42
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5