4-{[(butan-2-yl)(cyclopentyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 842969
• Molecular Formular: C17H28N2O2S
• Molecular Mass: 324.48142
• Monoisotopic Mass: 324.18714915
• SMILES: S(=O)(=O)(c1ccc(CN(C2CCCC2)C(CC)C)cc1)NC
• Canonical SMILES: CCC(N(C1CCCC1)Cc1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C17H28N2O2S/c1-4-14(2)19(16-7-5-6-8-16)13-15-9-11-17(12-10-15)22(20,21)18-3/h9-12,14,16,18H,4-8,13H2,1-3H3
• InChIKey: SQKGPXJAWDMCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(butan-2-yl)(cyclopentyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[cyclopentyl(sec-butyl)amino]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{[sec-butyl(cyclopentyl)amino]methyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7161219
• Log P: 2.8247275
• Molar Refractivity: 91.7599 cm^3
• Polarizability: 36.647884 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.858902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07652159

供应商提供(Chembridge)

• Log P: 3.59
• LOG S: -3.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1