3-amino-4-(2,4-dichlorophenoxy)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 232452
• Molecular Formular: C16H18Cl2N2O3S
• Molecular Mass: 389.29672
• Monoisotopic Mass: 388.04151881
• SMILES: S(=O)(=O)(c1cc(c(Oc2c(cc(cc2)Cl)Cl)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccc(cc1Cl)Cl)CC
• InChI: InChI=1S/C16H18Cl2N2O3S/c1-3-20(4-2)24(21,22)12-6-8-16(14(19)10-12)23-15-7-5-11(17)9-13(15)18/h5-10H,3-4,19H2,1-2H3
• InChIKey: VLRTVDIAROSVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(2,4-dichlorophenoxy)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(2,4-dichlorophenoxy)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Amino-4-(2,4-dichloro-phenoxy)-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD04613021
• PubChem SID: 164288362
• PubChem CID: 3568546

CALCULATED PROPERTIES

• Acid pKa: 18.493961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6196816
• LogD (pH = 7.4): 3.619695
• Log P: 3.6196952
• Molar Refractivity: 98.0573 cm^3
• Polarizability: 38.253784 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.142

Product Information

• Purity: 95%