3-amino-4-chloro-N-cyclohexyl-N-ethylbenzene-1-sulfonamide

• ChemBase ID: 49170
• Molecular Formular: C14H21ClN2O2S
• Molecular Mass: 316.84674
• Monoisotopic Mass: 316.1012266
• SMILES: S(=O)(=O)(N(C1CCCCC1)CC)c1cc(c(cc1)Cl)N
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Cl)C1CCCCC1
• InChI: InChI=1S/C14H21ClN2O2S/c1-2-17(11-6-4-3-5-7-11)20(18,19)12-8-9-13(15)14(16)10-12/h8-11H,2-7,16H2,1H3
• InChIKey: QEJIOLUPUOCGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-cyclohexyl-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-cyclohexyl-N-ethylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-cyclohexyl-N-ethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD12440959
• PubChem SID: 162053933
• PubChem CID: 43096949

CALCULATED PROPERTIES

• Acid pKa: 19.073229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9578052
• LogD (pH = 7.4): 2.9578257
• Log P: 2.957826
• Molar Refractivity: 83.2773 cm^3
• Polarizability: 32.646423 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false