4-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 371515
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC(C)C)CCC2)c(cc1)C)N
• Canonical SMILES: CC(CN1CCCN(CC1)C(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)12-19-7-4-8-20(10-9-19)17(21)16-11-15(24(18,22)23)6-5-14(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H2,18,22,23)
• InChIKey: LCSQZGUBHSINHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
• Synonyms: 3-[(4-isobutyl-1,4-diazepan-1-yl)carbonyl]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.20063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4358833
• LogD (pH = 7.4): 0.28692693
• Log P: 1.3635081
• Molar Refractivity: 96.7886 cm^3
• Polarizability: 37.58381 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.72
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4