N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

C11H19ClF3NO2S — CID 114179813

IUPACN-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1CCCCC1CCl
InChIInChI=1S/C11H19ClF3NO2S/c12-8-9-4-1-2-5-10(9)16-19(17,18)7-3-6-11(13,14)15/h9-10,16H,1-8H2
InChIKeyARVZVYAXUKUXCU-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.05
Rot. Bonds6

About N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 114179813) has the molecular formula C11H19ClF3NO2S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID114179813
Molecular FormulaC11H19ClF3NO2S
Molecular Weight321.79 g/mol
Exact Mass321.08
IUPAC NameN-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NC1CCCCC1CCl
InChIInChI=1S/C11H19ClF3NO2S/c12-8-9-4-1-2-5-10(9)16-19(17,18)7-3-6-11(13,14)15/h9-10,16H,1-8H2
InChIKeyARVZVYAXUKUXCU-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminocyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059853
3-chloro-N-[2-(hydroxymethyl)cyclohexyl]propane-1-sulfonamide
CID 106364650
4-chloro-N-(2-ethylcyclohexyl)butane-1-sulfonamide
CID 116815650
4,4,4-trifluoro-N-[(3S,4R)-3-methylpiperidin-4-yl]butane-1-sulfonamide
CID 99920907
N-[2-(chloromethyl)cyclohexyl]propane-2-sulfonamide
CID 106367782
N-[2-(chloromethyl)cyclohexyl]-2-pyridin-2-ylethanesulfonamide
CID 106367830
3-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]propane-1-sulfonamide
CID 107858978
N-[2-(bromomethyl)cyclohexyl]-3,3-dimethylbutane-1-sulfonamide
CID 106367683
4-[(2-ethylcyclohexyl)sulfamoyl]butanoic acid
CID 43711222
N-[2-(chloromethyl)cyclopentyl]-2-pyridin-2-ylethanesulfonamide
CID 114179778
N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179811
4-chloro-N-(2-methylsulfanylcyclohexyl)butane-1-sulfonamide
CID 105055808

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 114179813) is N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NC1CCCCC1CCl.
What is the InChIKey of N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ARVZVYAXUKUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2S/c12-8-9-4-1-2-5-10(9)16-19(17,18)7-3-6-11(13,14)15/h9-10,16H,1-8H2.
What are the key properties of N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 321.79 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 114179813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).