3-(benzylamino)-N-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 568561
• Molecular Formular: C24H34N4O3S
• Molecular Mass: 458.61676
• Monoisotopic Mass: 458.23516197
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1ccccc1)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NCc2ccccc2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H34N4O3S/c1-24(2,3)26-32(30,31)22-16-20(23(29)28-12-8-11-27(4)13-14-28)15-21(17-22)25-18-19-9-6-5-7-10-19/h5-7,9-10,15-17,25-26H,8,11-14,18H2,1-4H3
• InChIKey: XKDIGTHFEXDHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-N-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(benzylamino)-N-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
• Synonyms: 3-(benzylamino)-N-(tert-butyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0065337075
• LogD (pH = 7.4): 1.7205337
• Log P: 2.2592354
• Molar Refractivity: 131.5119 cm^3
• Polarizability: 50.21753 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -3.71
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6