1-(3-sulfamoylphenyl)guanidine

• ChemBase ID: 117412
• Molecular Formular: C7H10N4O2S
• Molecular Mass: 214.2449
• Monoisotopic Mass: 214.05244658
• SMILES: S(=O)(=O)(c1cc(NC(=N)N)ccc1)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N4O2S/c8-7(9)11-5-2-1-3-6(4-5)14(10,12)13/h1-4H,(H4,8,9,11)(H2,10,12,13)
• InChIKey: JBXHYJJFLGCHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-sulfamoylphenyl)guanidine
• IUPAC Traditional name: 1-(3-sulfamoylphenyl)guanidine
• Synonyms: 3-{[amino(imino)methyl]amino}benzenesulfonamide metanesulfonate

Database IDs

• MDL Number: MFCD16661074
• PubChem SID: 162089455
• PubChem CID: 22632295

CALCULATED PROPERTIES

• Acid pKa: 10.311031
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8479657
• LogD (pH = 7.4): -2.3038647
• Log P: -0.6843292
• Molar Refractivity: 64.3497 cm^3
• Polarizability: 20.514528 Å^3
• Polar Surface Area: 122.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.192

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H