3-amino-N,N-diethyl-4-[5-methyl-2-(propan-2-yl)phenoxy]benzene-1-sulfonamide

• ChemBase ID: 233304
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(c1cc(c(Oc2c(ccc(c2)C)C(C)C)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1cc(C)ccc1C(C)C)CC
• InChI: InChI=1S/C20H28N2O3S/c1-6-22(7-2)26(23,24)16-9-11-19(18(21)13-16)25-20-12-15(5)8-10-17(20)14(3)4/h8-14H,6-7,21H2,1-5H3
• InChIKey: ZVZOCLVEXKIWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-[5-methyl-2-(propan-2-yl)phenoxy]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(2-isopropyl-5-methylphenoxy)benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-(2-isopropyl-5-methyl-phenoxy)-benzenesulfonamide

Database IDs

• MDL Number: MFCD04638768
• PubChem SID: 164289214
• PubChem CID: 3737140

CALCULATED PROPERTIES

• Acid pKa: 18.52086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.170006
• LogD (pH = 7.4): 4.170036
• Log P: 4.1700363
• Molar Refractivity: 107.6797 cm^3
• Polarizability: 41.6425 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.472

Product Information

• Purity: 95%