3-amino-N,N-diethyl-4-(3-methylphenoxy)benzene-1-sulfonamide

• ChemBase ID: 232510
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(c1cc(c(Oc2cc(ccc2)C)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1cccc(c1)C)CC
• InChI: InChI=1S/C17H22N2O3S/c1-4-19(5-2)23(20,21)15-9-10-17(16(18)12-15)22-14-8-6-7-13(3)11-14/h6-12H,4-5,18H2,1-3H3
• InChIKey: MGJZUCBFWOMYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(3-methylphenoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(3-methylphenoxy)benzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4-(3-methylphenoxy)benzenesulfonamide

Database IDs

• MDL Number: MFCD04614728
• PubChem SID: 164288420
• PubChem CID: 3368162

CALCULATED PROPERTIES

• Acid pKa: 18.524332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9250004
• LogD (pH = 7.4): 2.925027
• Log P: 2.9250271
• Molar Refractivity: 93.4889 cm^3
• Polarizability: 36.197994 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 4.445

Product Information

• Purity: 95%