4-[4-(dimethylamino)azepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 828582
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(N(C)C)CCC2)cc1)N
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H23N3O3S/c1-17(2)13-4-3-10-18(11-9-13)15(19)12-5-7-14(8-6-12)22(16,20)21/h5-8,13H,3-4,9-11H2,1-2H3,(H2,16,20,21)
• InChIKey: BTAJISZOPCKOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)azepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[4-(dimethylamino)azepane-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[4-(dimethylamino)-1-azepanyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.177281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0134203
• LogD (pH = 7.4): -1.9317764
• Log P: -0.054111432
• Molar Refractivity: 87.1834 cm^3
• Polarizability: 33.98645 Å^3
• Polar Surface Area: 83.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.4
• LOG S: -2.54
• Polar Surface Area: 83.71 Å^2