4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H15ClF3NO2S — CID 61062150

IUPAC4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C12H15ClF3NO2S/c1-2-17(9-12(14,15)16)20(18,19)11-5-3-10(4-6-11)7-8-13/h3-6H,2,7-9H2,1H3
InChIKeyAXXDONCXSCAGEV-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.04
Rot. Bonds6

About 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61062150) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61062150
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC Name4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C12H15ClF3NO2S/c1-2-17(9-12(14,15)16)20(18,19)11-5-3-10(4-6-11)7-8-13/h3-6H,2,7-9H2,1H3
InChIKeyAXXDONCXSCAGEV-UHFFFAOYSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

p-Toluenesulfonamide, N,N-diethyl-
CID 69539
N,N-bis(2-chloroethyl)-p-toluenesulphonamide
CID 96039
2-(Chloromethyl)-2-methyl-1-[(4-methylphenyl)sulfonyl]aziridine
CID 568923
N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
CID 710702
N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide
CID 710706
4-Chloro-1-(4-methylphenyl)sulfonylpiperidine
CID 28347314
N,N-dimethyl-4-(trifluoromethyl)benzene-1-sulfonamide
CID 46769593
1-Tosyl-2-(trifluoromethyl)aziridine
CID 56850864
N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 239861
N,N,4-triethylbenzenesulfonamide
CID 882965
N-Ethyl-N,4-dimethylbenzene-1-sulfonamide
CID 53690201
4-(2-Chloroethyl)benzenesulfonamide
CID 676524

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61062150) is 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCN(CC(F)(F)F)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is AXXDONCXSCAGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-2-17(9-12(14,15)16)20(18,19)11-5-3-10(4-6-11)7-8-13/h3-6H,2,7-9H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 329.77 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61062150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).