3-(1,4-diazepane-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 333339
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCNCC2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccn1)N1CCNCCC1
• InChI: InChI=1S/C19H24N4O3S/c24-19(23-13-4-9-20-12-14-23)16-5-3-7-18(15-16)27(25,26)22-11-8-17-6-1-2-10-21-17/h1-3,5-7,10,15,20,22H,4,8-9,11-14H2
• InChIKey: OUAOMUHOBURQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)-N-(2-pyridin-2-ylethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.903848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4714506
• LogD (pH = 7.4): -0.79565495
• Log P: 0.25221577
• Molar Refractivity: 104.2381 cm^3
• Polarizability: 40.829914 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -2.16
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5