2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzenesulfonamido]acetic acid

• ChemBase ID: 238104
• Molecular Formular: C12H13N3O6S
• Molecular Mass: 327.31312
• Monoisotopic Mass: 327.05250615
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(C2(C(=O)NC(=O)N2)C)cc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C12H13N3O6S/c1-12(10(18)14-11(19)15-12)7-2-4-8(5-3-7)22(20,21)13-6-9(16)17/h2-5,13H,6H2,1H3,(H,16,17)(H2,14,15,18,19)
• InChIKey: BKYCTWNCTGISME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzenesulfonamidoacetic acid
• Synonyms: ({[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06353502
• PubChem SID: 164294014
• PubChem CID: 3695619

CALCULATED PROPERTIES

• Acid pKa: 2.7950418
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.4185646
• LogD (pH = 7.4): -4.2705603
• Log P: -0.77333504
• Molar Refractivity: 73.2565 cm^3
• Polarizability: 29.120344 Å^3
• Polar Surface Area: 141.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%