1-methanesulfonyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 312032
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: n1(c(nc2c1cccc2)N)S(=O)(=O)C
• Canonical SMILES: Nc1nc2c(n1S(=O)(=O)C)cccc2
• InChI: InChI=1S/C8H9N3O2S/c1-14(12,13)11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)
• InChIKey: RZUVPGKUELYOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-methanesulfonyl-1,3-benzodiazol-2-amine
• Synonyms: 1-(methylsulfonyl)-1H-benzimidazol-2-amine

Database IDs

• CAS Number: 915922-50-8
• MDL Number: MFCD04324079

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28889376
• LogD (pH = 7.4): -0.07397632
• Log P: -0.070324026
• Molar Refractivity: 52.0135 cm^3
• Polarizability: 21.790886 Å^3
• Polar Surface Area: 77.98 Å^2