3-amino-N-methyl-N-phenylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 229621
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: S(=O)(=O)(N(c1ccccc1)C)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N(c1ccccc1)C.Cl
• InChI: InChI=1S/C13H14N2O2S.ClH/c1-15(12-7-3-2-4-8-12)18(16,17)13-9-5-6-11(14)10-13;/h2-10H,14H2,1H3;1H
• InChIKey: RXCXVENLORVPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methyl-N-phenylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 3-amino-N-methyl-N-phenylbenzenesulfonamide hydrochloride
• Synonyms: 3-amino-N-methyl-N-phenylbenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08447167
• PubChem SID: 164285531
• PubChem CID: 20847971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8553402
• LogD (pH = 7.4): 1.8556572
• Log P: 1.8556612
• Molar Refractivity: 72.4873 cm^3
• Polarizability: 28.16703 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%
• Salt Data: HCl