3-amino-N,N-diethyl-4-(propan-2-yloxy)benzene-1-sulfonamide

• ChemBase ID: 232806
• Molecular Formular: C13H22N2O3S
• Molecular Mass: 286.39038
• Monoisotopic Mass: 286.13511357
• SMILES: S(=O)(=O)(c1cc(c(OC(C)C)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)OC(C)C)CC
• InChI: InChI=1S/C13H22N2O3S/c1-5-15(6-2)19(16,17)11-7-8-13(12(14)9-11)18-10(3)4/h7-10H,5-6,14H2,1-4H3
• InChIKey: ACANRLKAGWEVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(propan-2-yloxy)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-isopropoxybenzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4-isopropoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD04627324
• PubChem SID: 164288716
• PubChem CID: 3773327

CALCULATED PROPERTIES

• Acid pKa: 19.904285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5266111
• LogD (pH = 7.4): 1.5270251
• Log P: 1.5270303
• Molar Refractivity: 77.8375 cm^3
• Polarizability: 30.322464 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%