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

• ChemBase ID: 232257
• Molecular Formular: C16H19FN2O3S
• Molecular Mass: 338.3970632
• Monoisotopic Mass: 338.1100417
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccc(F)cc2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccc(cc1)F)CC
• InChI: InChI=1S/C16H19FN2O3S/c1-3-19(4-2)23(20,21)14-9-10-16(15(18)11-14)22-13-7-5-12(17)6-8-13/h5-11H,3-4,18H2,1-2H3
• InChIKey: YKQFRZVRXKFPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(4-fluorophenoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(4-fluorophenoxy)benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-(4-fluoro-phenoxy)-benzenesulfonamide

Database IDs

• MDL Number: MFCD04608600
• PubChem SID: 164288167
• PubChem CID: 3742183

CALCULATED PROPERTIES

• Acid pKa: 18.526573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5542893
• LogD (pH = 7.4): 2.5543075
• Log P: 2.5543077
• Molar Refractivity: 88.6641 cm^3
• Polarizability: 34.129883 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.089

Product Information

• Purity: 95%