2-(N-methyl2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamido)acetic acid

• ChemBase ID: 35057
• Molecular Formular: C12H14N2O5S
• Molecular Mass: 298.31496
• Monoisotopic Mass: 298.06234256
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C
• InChI: InChI=1S/C12H14N2O5S/c1-14(7-12(16)17)20(18,19)9-3-4-10-8(6-9)2-5-11(15)13-10/h3-4,6H,2,5,7H2,1H3,(H,13,15)(H,16,17)
• InChIKey: SDGVGTAZQNSMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamido)acetic acid
• Synonyms: {Methyl[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027221
• PubChem SID: 160998364
• PubChem CID: 25219612

CALCULATED PROPERTIES

• Acid pKa: 3.0586066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3608928
• LogD (pH = 7.4): -3.4192233
• Log P: 0.047985062
• Molar Refractivity: 72.2218 cm^3
• Polarizability: 27.785862 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false