N-{4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 857854
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(CC2)COC)cc1)CC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(cc1)NS(=O)(=O)CC
• InChI: InChI=1S/C15H22N2O4S/c1-3-22(19,20)16-14-6-4-13(5-7-14)15(18)17-9-8-12(10-17)11-21-2/h4-7,12,16H,3,8-11H2,1-2H3
• InChIKey: MQDPIQHOSALURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}ethanesulfonamide
• Synonyms: N-(4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.194065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17207149
• LogD (pH = 7.4): 0.16602218
• Log P: 0.17214951
• Molar Refractivity: 85.0791 cm^3
• Polarizability: 33.209663 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -2.8
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3