2-{3-nitro-4-[(propan-2-yl)amino]benzenesulfonamido}acetic acid

• ChemBase ID: 237191
• Molecular Formular: C11H15N3O6S
• Molecular Mass: 317.3183
• Monoisotopic Mass: 317.06815622
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(C)C)cc1)NCC(=O)O
• Canonical SMILES: CC(Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCC(=O)O)C
• InChI: InChI=1S/C11H15N3O6S/c1-7(2)13-9-4-3-8(5-10(9)14(17)18)21(19,20)12-6-11(15)16/h3-5,7,12-13H,6H2,1-2H3,(H,15,16)
• InChIKey: QYSJOTGEGUHBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-nitro-4-[(propan-2-yl)amino]benzenesulfonamido}acetic acid
• IUPAC Traditional name: 4-(isopropylamino)-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: ({[4-(isopropylamino)-3-nitrophenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06655068
• PubChem SID: 164293101
• PubChem CID: 5221309

CALCULATED PROPERTIES

• Acid pKa: 2.2804294
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9296007
• LogD (pH = 7.4): -2.4017713
• Log P: 1.1170813
• Molar Refractivity: 75.8831 cm^3
• Polarizability: 28.57342 Å^3
• Polar Surface Area: 141.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%