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

C11H13ClF3NO2S — CID 60890472

IUPAC4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C11H13ClF3NO2S/c1-16(8-11(13,14)15)19(17,18)10-4-2-9(3-5-10)6-7-12/h2-5H,6-8H2,1H3
InChIKeyCTEQIVSCGFDHLK-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.65
Rot. Bonds5

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

4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 60890472) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID60890472
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC Name4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C11H13ClF3NO2S/c1-16(8-11(13,14)15)19(17,18)10-4-2-9(3-5-10)6-7-12/h2-5H,6-8H2,1H3
InChIKeyCTEQIVSCGFDHLK-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,4-dimethyl-N-[(trifluoromethyl)sulfanyl]benzene-1-sulfonamide
CID 25013612
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-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 60890472) is 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CN(CC(F)(F)F)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is CTEQIVSCGFDHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-16(8-11(13,14)15)19(17,18)10-4-2-9(3-5-10)6-7-12/h2-5H,6-8H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 315.74 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 60890472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).