2-[(dimethylsulfamoyl)amino]acetic acid

• ChemBase ID: 30129
• Molecular Formular: C4H10N2O4S
• Molecular Mass: 182.1982
• Monoisotopic Mass: 182.03612781
• SMILES: S(=O)(=O)(NCC(=O)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC(=O)O)C
• InChI: InChI=1S/C4H10N2O4S/c1-6(2)11(9,10)5-3-4(7)8/h5H,3H2,1-2H3,(H,7,8)
• InChIKey: LPEFHGNOQILWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylsulfamoyl)amino]acetic acid
• IUPAC Traditional name: [(dimethylsulfamoyl)amino]acetic acid
• Synonyms: 2-(N,N-Dimethylsulfamoylamino)acetic acid

Database IDs

• MDL Number: MFCD00462282
• PubChem SID: 160993436
• PubChem CID: 3393051

CALCULATED PROPERTIES

• Acid pKa: 3.2659762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.058044
• LogD (pH = 7.4): -5.275466
• Log P: -1.8422924
• Molar Refractivity: 37.6163 cm^3
• Polarizability: 15.686517 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false