5-amino-2-chloro-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 232003
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(N)ccc1Cl)CC
• InChI: InChI=1S/C10H15ClN2O2S/c1-3-13(4-2)16(14,15)10-7-8(12)5-6-9(10)11/h5-7H,3-4,12H2,1-2H3
• InChIKey: JJYDDVHNVRFVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N,N-diethylbenzenesulfonamide
• Synonyms: 5-Amino-2-chloro-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03982049
• PubChem SID: 164287913
• PubChem CID: 3779308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5152214
• LogD (pH = 7.4): 1.5153615
• Log P: 1.5153633
• Molar Refractivity: 67.0117 cm^3
• Polarizability: 26.041857 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%