3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 527235
• Molecular Formular: C14H18FN3O4S
• Molecular Mass: 343.3738232
• Monoisotopic Mass: 343.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(C(=O)C)CCC2)c(cc1)F)N
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H18FN3O4S/c1-10(19)17-5-2-6-18(8-7-17)14(20)12-9-11(23(16,21)22)3-4-13(12)15/h3-4,9H,2,5-8H2,1H3,(H2,16,21,22)
• InChIKey: ZYUOCVYJNMBJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-acetyl-1,4-diazepane-1-carbonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84608984
• LogD (pH = 7.4): -0.84877104
• Log P: -0.8460554
• Molar Refractivity: 82.4908 cm^3
• Polarizability: 31.671053 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.48
• LOG S: -1.75
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2