2-[3-(azetidine-1-carbonyl)benzenesulfonamido]-N-cyclopropylacetamide

• ChemBase ID: 411045
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C15H19N3O4S/c19-14(17-12-5-6-12)10-16-23(21,22)13-4-1-3-11(9-13)15(20)18-7-2-8-18/h1,3-4,9,12,16H,2,5-8,10H2,(H,17,19)
• InChIKey: LWGAXDARAAVYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(azetidine-1-carbonyl)benzenesulfonamido]-N-cyclopropylacetamide
• IUPAC Traditional name: 2-[3-(azetidine-1-carbonyl)benzenesulfonamido]-N-cyclopropylacetamide
• Synonyms: N~2~-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-N~1~-cyclopropylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.853144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65035594
• LogD (pH = 7.4): -0.65169156
• Log P: -0.6503388
• Molar Refractivity: 84.8955 cm^3
• Polarizability: 33.013203 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.3
• LOG S: -1.86
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5