2-(carbamoylmethanesulfonyl)acetamide

• ChemBase ID: 111076
• Molecular Formular: C4H8N2O4S
• Molecular Mass: 180.18232
• Monoisotopic Mass: 180.02047775
• SMILES: NC(=O)CS(=O)(=O)CC(=O)N
• Canonical SMILES: NC(=O)CS(=O)(=O)CC(=O)N
• InChI: InChI=1S/C4H8N2O4S/c5-3(7)1-11(9,10)2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)
• InChIKey: NCMJBOLBWKHSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylmethanesulfonyl)acetamide
• IUPAC Traditional name: 2-(carbamoylmethanesulfonyl)acetamide
• Synonyms: SULFONYLDIACETAMIDE

Database IDs

• PubChem SID: 162106452
• PubChem CID: 22725710

CALCULATED PROPERTIES

• Acid pKa: 8.302291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0464382
• LogD (pH = 7.4): -3.096931
• Log P: -3.0457551
• Molar Refractivity: 35.8486 cm^3
• Polarizability: 14.9760685 Å^3
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217646

MP Biomedicals Rare Chemical collection