N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 736951
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(NCC1N(CCC1)CC)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: CCN1CCCC1CNS(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H27N3O4S/c1-2-20-8-4-6-16(20)14-19-26(23,24)17-7-3-5-15(13-17)18(22)21-9-11-25-12-10-21/h3,5,7,13,16,19H,2,4,6,8-12,14H2,1H3
• InChIKey: SGRNHMSWPXWYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4600466
• LogD (pH = 7.4): 0.24466528
• Log P: 0.7234616
• Molar Refractivity: 101.0378 cm^3
• Polarizability: 39.490334 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.31
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5