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

• ChemBase ID: 695752
• Molecular Formular: C17H24FN3O3S
• Molecular Mass: 369.4541632
• Monoisotopic Mass: 369.15224086
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(C3CCCC3)CCC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCN(CC1)C1CCCC1)S(=O)(=O)N
• InChI: InChI=1S/C17H24FN3O3S/c18-16-7-6-14(25(19,23)24)12-15(16)17(22)21-9-3-8-20(10-11-21)13-4-1-2-5-13/h6-7,12-13H,1-5,8-11H2,(H2,19,23,24)
• InChIKey: SUHXMULWRZVFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5935135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6547039
• LogD (pH = 7.4): 0.079078056
• Log P: 1.0507805
• Molar Refractivity: 94.6328 cm^3
• Polarizability: 36.659195 Å^3
• Polar Surface Area: 83.71 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: 0.62
• LOG S: -2.42
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3