2-[(butan-2-yl)amino]-N-(4-sulfamoylphenyl)acetamide

• ChemBase ID: 14442
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: c1(ccc(cc1)S(=O)(=O)N)NC(=O)CNC(CC)C
• Canonical SMILES: CCC(NCC(=O)Nc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C12H19N3O3S/c1-3-9(2)14-8-12(16)15-10-4-6-11(7-5-10)19(13,17)18/h4-7,9,14H,3,8H2,1-2H3,(H,15,16)(H2,13,17,18)
• InChIKey: OOUMDJCHKVJAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)amino]-N-(4-sulfamoylphenyl)acetamide
• IUPAC Traditional name: 2-(sec-butylamino)-N-(4-sulfamoylphenyl)acetamide
• Synonyms: 2-sec-Butylamino-N-(4-sulfamoyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02233461
• PubChem SID: 160977749
• PubChem CID: 3143914

CALCULATED PROPERTIES

• Acid pKa: 10.283327
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3247902
• LogD (pH = 7.4): -0.7443932
• Log P: 0.43623534
• Molar Refractivity: 74.9046 cm^3
• Polarizability: 29.401611 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false