4-methanesulfonylbenzene-1-carboximidamide

• ChemBase ID: 5019
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1cc(C(=N)N)ccc1S(=O)(=O)C
• Canonical SMILES: NC(=N)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
• InChIKey: ANPBNAUKOUYEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1-carboximidamide
• IUPAC Traditional name: 4-methanesulfonylbenzenecarboximidamide
• Synonyms: 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE; 4-(methylsulfonyl)benzimidamide

Database IDs

• CAS Number: 17574-50-4
• PubChem SID: 99443839; 160968451
• PubChem CID: 199994

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.679996
• LogD (pH = 7.4): -2.5798397
• Log P: -0.26597717
• Molar Refractivity: 61.7341 cm^3
• Polarizability: 20.020014 Å^3
• Polar Surface Area: 84.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.28
• LOG S: -2.41
• Solubility (Water): 7.67e-01 g/l

PROPERTIES

Product Information

• Purity: 98%

DETAILS

DrugBank - DB07368

Drug information: experimental