N-[2-(1H-imidazol-1-yl)ethyl]-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 853920
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)OC)ccc1)NCCn1cncc1
• Canonical SMILES: COC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCn1cncc1
• InChI: InChI=1S/C17H22N4O4S/c1-25-15-5-8-21(12-15)17(22)14-3-2-4-16(11-14)26(23,24)19-7-10-20-9-6-18-13-20/h2-4,6,9,11,13,15,19H,5,7-8,10,12H2,1H3
• InChIKey: LXXGURUMTOQUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-(3-methoxypyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-[(3-methoxypyrrolidin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6226126
• LogD (pH = 7.4): -0.1595383
• Log P: -0.09090165
• Molar Refractivity: 97.535 cm^3
• Polarizability: 37.770863 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -2.4
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6