2-(N-methyl1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)acetic acid

• ChemBase ID: 35074
• Molecular Formular: C13H15N3O6S
• Molecular Mass: 341.3397
• Monoisotopic Mass: 341.06815622
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N(CC(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C13H15N3O6S/c1-14(7-11(17)18)23(21,22)8-4-5-10-9(6-8)12(19)16(3)13(20)15(10)2/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: PNUVYRXYVAFPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonamido)acetic acid
• Synonyms: [[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-quinazolin-6-yl)sulfonyl](methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027235
• PubChem SID: 160998381
• PubChem CID: 25219614

CALCULATED PROPERTIES

• Acid pKa: 2.6068602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4373696
• LogD (pH = 7.4): -4.1403756
• Log P: -0.6339441
• Molar Refractivity: 79.8246 cm^3
• Polarizability: 30.725721 Å^3
• Polar Surface Area: 115.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false