3-amino-N,4-dimethyl-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 259365
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)N(C(C)C)C
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(c(c1)N)C)C)C
• InChI: InChI=1S/C11H18N2O2S/c1-8(2)13(4)16(14,15)10-6-5-9(3)11(12)7-10/h5-8H,12H2,1-4H3
• InChIKey: MQFWNZNFPKEBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,4-dimethyl-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-isopropyl-N,4-dimethylbenzenesulfonamide
• Synonyms: 3-amino-N,4-dimethyl-N-(propan-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11123493
• PubChem SID: 164315275
• PubChem CID: 29564654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4842048
• LogD (pH = 7.4): 1.4845033
• Log P: 1.4845071
• Molar Refractivity: 66.9183 cm^3
• Polarizability: 25.876759 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%