N-[3-(1H-imidazol-2-yl)propyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 786171
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCOCC2)ccc1)NCCCc1ncc[nH]1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1ncc[nH]1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(21-9-11-25-12-10-21)14-3-1-4-15(13-14)26(23,24)20-6-2-5-16-18-7-8-19-16/h1,3-4,7-8,13,20H,2,5-6,9-12H2,(H,18,19)
• InChIKey: QXQFPLOBYIEVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-2-yl)propyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[3-(1H-imidazol-2-yl)propyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-[3-(1H-imidazol-2-yl)propyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71464384
• LogD (pH = 7.4): 0.03273946
• Log P: 0.08728811
• Molar Refractivity: 97.4077 cm^3
• Polarizability: 37.770897 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.4
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6