N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide

C12H21ClF3NO2S — CID 83058808

IUPACN-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CCCl)C1CCCCC1
InChIInChI=1S/C12H21ClF3NO2S/c13-8-9-17(11-5-2-1-3-6-11)20(18,19)10-4-7-12(14,15)16/h11H,1-10H2
InChIKeyPUJRZPWRWMBKHM-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.53
Rot. Bonds7

About N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide

N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058808) has the molecular formula C12H21ClF3NO2S and a molecular weight of 335.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058808
Molecular FormulaC12H21ClF3NO2S
Molecular Weight335.82 g/mol
Exact Mass335.09
IUPAC NameN-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)N(CCCl)C1CCCCC1
InChIInChI=1S/C12H21ClF3NO2S/c13-8-9-17(11-5-2-1-3-6-11)20(18,19)10-4-7-12(14,15)16/h11H,1-10H2
InChIKeyPUJRZPWRWMBKHM-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.53
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

N-(2-chloroethyl)-N-cyclohexyl-1,1-difluoromethanesulfonamide
CID 63396346
N-(2-chloroethyl)-4,4,4-trifluoro-N-pentan-3-ylbutane-1-sulfonamide
CID 83057943
N-(2-chloroethyl)-N-cyclopentyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83058664
2-(Chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
CID 83058938
2-(2-Chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)piperidine
CID 83059428
N-(2-chloroethyl)-N-cyclobutyl-4,4,4-trifluorobutane-1-sulfonamide
CID 102873614
N-(2-chloroethyl)-N-(2,2-difluoroethyl)cyclohexanesulfonamide
CID 107492838
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)cyclohexanesulfonamide
CID 107493033
2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 107651099
N-(2-chlorocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
CID 113719347
2-(Chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)azepane
CID 116639802
3-chloro-N-cyclohexyl-N-ethylpropane-1-sulfonamide
CID 43654424

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide (CID 83058808) is N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)N(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is PUJRZPWRWMBKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO2S/c13-8-9-17(11-5-2-1-3-6-11)20(18,19)10-4-7-12(14,15)16/h11H,1-10H2.
What are the key properties of N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 335.82 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclohexyl-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).