2-({4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl}amino)acetic acid

• ChemBase ID: 232211
• Molecular Formular: C16H17N3O6S
• Molecular Mass: 379.38768
• Monoisotopic Mass: 379.08380628
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)C)c1cc([N+](=O)[O-])c(NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C16H17N3O6S/c1-10-3-5-13(11(2)7-10)18-26(24,25)12-4-6-14(17-9-16(20)21)15(8-12)19(22)23/h3-8,17-18H,9H2,1-2H3,(H,20,21)
• InChIKey: DTPDHMMUDKUWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl}amino)acetic acid
• IUPAC Traditional name: ({4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl}amino)acetic acid
• Synonyms: [4-(2,4-Dimethyl-phenylsulfamoyl)-2-nitro-phenylamino]-acetic acid

Database IDs

• MDL Number: MFCD04606967
• PubChem SID: 164288121
• PubChem CID: 3357913

CALCULATED PROPERTIES

• Acid pKa: 2.4972262
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.13776462
• LogD (pH = 7.4): -0.5274958
• Log P: 3.0284996
• Molar Refractivity: 96.5757 cm^3
• Polarizability: 36.057312 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%