4-amino-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 236082
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(N(C(C)C)C)c1ccc(N)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(cc1)N)C)C
• InChI: InChI=1S/C10H16N2O2S/c1-8(2)12(3)15(13,14)10-6-4-9(11)5-7-10/h4-8H,11H2,1-3H3
• InChIKey: BKKBUSJNRXXHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-isopropyl-N-methylbenzenesulfonamide
• Synonyms: 4-amino-N-isopropyl-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06342776
• PubChem SID: 164291992
• PubChem CID: 2081013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9707474
• LogD (pH = 7.4): 0.9710815
• Log P: 0.9710857
• Molar Refractivity: 61.8771 cm^3
• Polarizability: 24.114225 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.448

Product Information

• Purity: 95%