N-tert-butyl-2-{[(3-sulfamoylphenyl)carbamoyl]amino}acetamide

• ChemBase ID: 392511
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC(=O)NC(C)(C)C)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C13H20N4O4S/c1-13(2,3)17-11(18)8-15-12(19)16-9-5-4-6-10(7-9)22(14,20)21/h4-7H,8H2,1-3H3,(H,17,18)(H2,14,20,21)(H2,15,16,19)
• InChIKey: OBFBWNRACHLQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{[(3-sulfamoylphenyl)carbamoyl]amino}acetamide
• IUPAC Traditional name: N-tert-butyl-2-{[(3-sulfamoylphenyl)carbamoyl]amino}acetamide
• Synonyms: N~2~-({[3-(aminosulfonyl)phenyl]amino}carbonyl)-N~1~-(tert-butyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074546
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.34421635
• LogD (pH = 7.4): -0.34501928
• Log P: -0.3442061
• Molar Refractivity: 83.2614 cm^3
• Polarizability: 32.135063 Å^3
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.92
• LOG S: -2.12
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 5