N,N,1-trimethyl-1H-imidazole-4-sulfonamide

• ChemBase ID: 267095
• Molecular Formular: C6H11N3O2S
• Molecular Mass: 189.23544
• Monoisotopic Mass: 189.05719761
• SMILES: c1(S(=O)(=O)N(C)C)ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C6H11N3O2S/c1-8(2)12(10,11)6-4-9(3)5-7-6/h4-5H,1-3H3
• InChIKey: JBBRVIUJDKONPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,1-trimethyl-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: N,N,1-trimethylimidazole-4-sulfonamide
• Synonyms: N,N,1-trimethyl-1H-imidazole-4-sulfonamide

Database IDs

• MDL Number: MFCD16622028
• PubChem SID: 164323005
• PubChem CID: 47002931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2744495
• LogD (pH = 7.4): -0.27371705
• Log P: -0.27370772
• Molar Refractivity: 46.1743 cm^3
• Polarizability: 17.964663 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.616

Product Information

• Purity: 95%