4-(3-aminopyrrolidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 536157
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)N2CC(CC2)N)cc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C15H18N4O4S/c16-12-5-7-19(10-12)15(20)11-1-3-14(4-2-11)24(21,22)17-9-13-6-8-23-18-13/h1-4,6,8,12,17H,5,7,9-10,16H2
• InChIKey: KDJXCJIUEUMIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopyrrolidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-aminopyrrolidine-1-carbonyl)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• Synonyms: 4-[(3-amino-1-pyrrolidinyl)carbonyl]-N-(3-isoxazolylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5500176
• LogD (pH = 7.4): -2.5064912
• Log P: -0.96210104
• Molar Refractivity: 88.0332 cm^3
• Polarizability: 34.11376 Å^3
• Polar Surface Area: 118.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.5
• LOG S: -1.78
• Polar Surface Area: 118.53 Å^2
• Rotatable Bonds: 4