N,N-dimethyl-2-(methylamino)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 268839
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(c1c(NC)cccc1)N(C)C.Cl
• Canonical SMILES: CNc1ccccc1S(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-10-8-6-4-5-7-9(8)14(12,13)11(2)3;/h4-7,10H,1-3H3;1H
• InChIKey: QNVKGQSHDQNEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(methylamino)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N,N-dimethyl-2-(methylamino)benzenesulfonamide hydrochloride
• Synonyms: N,N-dimethyl-2-(methylamino)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16817442
• PubChem SID: 164324749
• PubChem CID: 50988521

CALCULATED PROPERTIES

• Acid pKa: 17.83822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4993633
• LogD (pH = 7.4): 0.4994063
• Log P: 0.49940684
• Molar Refractivity: 58.2031 cm^3
• Polarizability: 22.280088 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%