4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 397524
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cnccc2)C2CCCCCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2S/c1-22-27(25,26)21-12-10-18(11-13-21)16-24(17-19-7-6-14-23-15-19)20-8-4-2-3-5-9-20/h6-7,10-15,20,22H,2-5,8-9,16-17H2,1H3
• InChIKey: JRIMJOUDDJLXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3678863
• LogD (pH = 7.4): 2.019638
• Log P: 3.2743177
• Molar Refractivity: 109.7262 cm^3
• Polarizability: 43.500336 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -2.81
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6