2-{N-[4-(propan-2-yl)phenyl]benzenesulfonamido}acetic acid

• ChemBase ID: 237800
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(N(CC(=O)O)c1ccc(cc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)N(S(=O)(=O)c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C17H19NO4S/c1-13(2)14-8-10-15(11-9-14)18(12-17(19)20)23(21,22)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,19,20)
• InChIKey: AJKLXWBDOWQANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-[4-(propan-2-yl)phenyl]benzenesulfonamido}acetic acid
• IUPAC Traditional name: [N-(4-isopropylphenyl)benzenesulfonamido]acetic acid
• Synonyms: [(4-isopropylphenyl)(phenylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD02229120
• PubChem SID: 164293710
• PubChem CID: 846842

CALCULATED PROPERTIES

• Acid pKa: 3.442049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3602673
• LogD (pH = 7.4): 0.015682675
• Log P: 3.4075797
• Molar Refractivity: 88.0623 cm^3
• Polarizability: 34.838566 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.957

Product Information

• Purity: 95%