2-[N-(4-ethoxyphenyl)3,5-dimethyl-1H-pyrazole-4-sulfonamido]acetic acid

• ChemBase ID: 35076
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(CC(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N(S(=O)(=O)c1c(C)n[nH]c1C)CC(=O)O
• InChI: InChI=1S/C15H19N3O5S/c1-4-23-13-7-5-12(6-8-13)18(9-14(19)20)24(21,22)15-10(2)16-17-11(15)3/h5-8H,4,9H2,1-3H3,(H,16,17)(H,19,20)
• InChIKey: GORZILZTPWXYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-ethoxyphenyl)3,5-dimethyl-1H-pyrazole-4-sulfonamido]acetic acid
• IUPAC Traditional name: [N-(4-ethoxyphenyl)3,5-dimethyl-1H-pyrazole-4-sulfonamido]acetic acid
• Synonyms: [[(3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl]-(4-ethoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027237
• PubChem SID: 160998383
• PubChem CID: 25219615

CALCULATED PROPERTIES

• Acid pKa: 3.0508618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4954848
• LogD (pH = 7.4): -2.4816368
• Log P: 0.61355156
• Molar Refractivity: 88.5119 cm^3
• Polarizability: 34.204132 Å^3
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false