3-amino-4-(dimethylamino)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 246794
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)N)N(C)C
• Canonical SMILES: CN(c1ccc(cc1N)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C10H17N3O2S/c1-12(2)10-6-5-8(7-9(10)11)16(14,15)13(3)4/h5-7H,11H2,1-4H3
• InChIKey: JGPAFEUKZORYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dimethylamino)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(dimethylamino)-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-amino-4-(dimethylamino)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06655352
• PubChem SID: 164302704
• PubChem CID: 4961973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30541617
• LogD (pH = 7.4): 0.30574247
• Log P: 0.30574661
• Molar Refractivity: 67.1383 cm^3
• Polarizability: 25.266468 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.866

Product Information

• Purity: 95%