3-amino-4-(4-bromophenoxy)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 232507
• Molecular Formular: C16H19BrN2O3S
• Molecular Mass: 399.30266
• Monoisotopic Mass: 398.02997548
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccc(Br)cc2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccc(cc1)Br)CC
• InChI: InChI=1S/C16H19BrN2O3S/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: PFDWMGSJMBMWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4-bromophenoxy)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(4-bromophenoxy)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-amino-4-(4-bromophenoxy)-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04614724
• PubChem SID: 164288417
• PubChem CID: 3368160

CALCULATED PROPERTIES

• Acid pKa: 18.524385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.18034
• LogD (pH = 7.4): 3.1803582
• Log P: 3.1803584
• Molar Refractivity: 96.0705 cm^3
• Polarizability: 37.22943 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.809

Product Information

• Purity: 95%