2-({4-[(propan-2-yl)sulfamoyl]phenyl}formamido)acetic acid

• ChemBase ID: 238142
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)NCC(=O)O)C
• InChI: InChI=1S/C12H16N2O5S/c1-8(2)14-20(18,19)10-5-3-9(4-6-10)12(17)13-7-11(15)16/h3-6,8,14H,7H2,1-2H3,(H,13,17)(H,15,16)
• InChIKey: UNDDMYFAGBTHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(propan-2-yl)sulfamoyl]phenyl}formamido)acetic acid
• IUPAC Traditional name: {[4-(isopropylsulfamoyl)phenyl]formamido}acetic acid
• Synonyms: ({4-[(isopropylamino)sulfonyl]benzoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06353503
• PubChem SID: 164294052
• PubChem CID: 2473112

CALCULATED PROPERTIES

• Acid pKa: 2.5840104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6932728
• LogD (pH = 7.4): -3.3801885
• Log P: 0.1286353
• Molar Refractivity: 72.3397 cm^3
• Polarizability: 28.301357 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%