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

• ChemBase ID: 277739
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: S(=O)(=O)(c1cc(c(OC(C)C)cc1)N)N(C)C
• Canonical SMILES: CC(Oc1ccc(cc1N)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C11H18N2O3S/c1-8(2)16-11-6-5-9(7-10(11)12)17(14,15)13(3)4/h5-8H,12H2,1-4H3
• InChIKey: UBEMSWNOQVVNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105841
• PubChem SID: 164333649
• PubChem CID: 43162711

CALCULATED PROPERTIES

• Acid pKa: 19.906414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8130422
• LogD (pH = 7.4): 0.8134098
• Log P: 0.81341445
• Molar Refractivity: 68.3403 cm^3
• Polarizability: 26.652567 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%