4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 563637
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H22N4O3S/c1-14-13-20-8-7-17(14)21-9-2-10-22(12-11-21)18(23)15-3-5-16(6-4-15)26(19,24)25/h3-8,13H,2,9-12H2,1H3,(H2,19,24,25)
• InChIKey: ULAFUGVNJPTZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.008617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.01326214
• LogD (pH = 7.4): 0.045851655
• Log P: 0.64285344
• Molar Refractivity: 101.386 cm^3
• Polarizability: 38.539616 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -3.34
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3