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

• ChemBase ID: 776091
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCOCC2)ccc1)NCCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1cncc1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(21-9-11-25-12-10-21)15-3-1-4-16(13-15)26(23,24)19-5-2-7-20-8-6-18-14-20/h1,3-4,6,8,13-14,19H,2,5,7,9-12H2
• InChIKey: RDMPEVFXAXJGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.85
• LOG S: -2.54
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.6835205
• LogD (pH = 7.4): -0.22060186
• Log P: -0.15066873
• Molar Refractivity: 97.8648 cm^3
• Polarizability: 37.770943 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.88153
• H Acceptors: 5
• H Donor: 1