3-(3-aminopyrrolidine-1-carbonyl)-N-(oxan-4-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 492813
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)N)ccc1)NCC1CCOCC1
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H25N3O4S/c18-15-4-7-20(12-15)17(21)14-2-1-3-16(10-14)25(22,23)19-11-13-5-8-24-9-6-13/h1-3,10,13,15,19H,4-9,11-12,18H2
• InChIKey: DVPBIGXIEMVNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopyrrolidine-1-carbonyl)-N-(oxan-4-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-aminopyrrolidine-1-carbonyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)carbonyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9990015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2987661
• LogD (pH = 7.4): -2.2554927
• Log P: -0.7072518
• Molar Refractivity: 95.7943 cm^3
• Polarizability: 37.656998 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.55
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4