N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[(2E)-4-methylpent-2-en-1-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 863483
• Molecular Formular: C23H38N4O3S
• Molecular Mass: 450.63782
• Monoisotopic Mass: 450.2664621
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NC/C=C/C(C)C)NC(C)(C)C
• Canonical SMILES: CC(/C=C/CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C23H38N4O3S/c1-18(2)9-7-10-24-20-15-19(22(28)27-12-8-11-26(6)13-14-27)16-21(17-20)31(29,30)25-23(3,4)5/h7,9,15-18,24-25H,8,10-14H2,1-6H3/b9-7+
• InChIKey: WJHILNUETPGAFU-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[(2E)-4-methylpent-2-en-1-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-{[(2E)-4-methylpent-2-en-1-yl]amino}benzenesulfonamide
• Synonyms: N-(tert-butyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-{[(2E)-4-methyl-2-penten-1-yl]amino}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11815977
• LogD (pH = 7.4): 1.8454443
• Log P: 2.3842347
• Molar Refractivity: 130.8851 cm^3
• Polarizability: 49.593613 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.62
• LOG S: -3.96
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6