1-N-(dimethylsulfamoyl)benzene-1,3-diamine

• ChemBase ID: 143764
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: CN(C)S(=O)(=O)Nc1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C8H13N3O2S/c1-11(2)14(12,13)10-8-5-3-4-7(9)6-8/h3-6,10H,9H2,1-2H3
• InChIKey: VGFFBNNZWLMHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(dimethylsulfamoyl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(dimethylsulfamoyl)benzene-1,3-diamine
• Synonyms: N'-(3-aminophenyl)-N,N-dimethylsulfamide; N′-(3-Aminophenyl)-N,N-dimethylsulfamide

Database IDs

• CAS Number: 57947-00-9
• MDL Number: MFCD02625868
• PubChem SID: 162237981
• PubChem CID: 556821

CALCULATED PROPERTIES

• Acid pKa: 11.343683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51428396
• LogD (pH = 7.4): -0.49158514
• Log P: -0.4912432
• Molar Refractivity: 56.0097 cm^3
• Polarizability: 22.004837 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H13N3O2S

DETAILS

Sigma Aldrich - CBR00093

Other Notes
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Legal Information
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