3-amino-N,N-diethyl-4-(methylamino)benzene-1-sulfonamide

• ChemBase ID: 232851
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: S(=O)(=O)(c1cc(c(cc1)NC)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)NC)CC
• InChI: InChI=1S/C11H19N3O2S/c1-4-14(5-2)17(15,16)9-6-7-11(13-3)10(12)8-9/h6-8,13H,4-5,12H2,1-3H3
• InChIKey: XDCURWJISNMINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(methylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(methylamino)benzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4-(methylamino)benzenesulfonamide

Database IDs

• CAS Number: 49804-44-6
• MDL Number: MFCD04628448
• PubChem SID: 164288761
• PubChem CID: 3283806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38251477
• LogD (pH = 7.4): 0.38407683
• Log P: 0.3840968
• Molar Refractivity: 72.4007 cm^3
• Polarizability: 27.102287 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%