3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide

C20H17Cl2F4NO3S — CID 140596123

IUPAC3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
SMILESO=C(NC1CCC(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2F4NO3S/c21-16-7-1-11(9-17(16)22)19(28)27-12-2-4-13(5-3-12)31(29,30)14-6-8-18(23)15(10-14)20(24,25)26/h1,6-10,12-13H,2-5H2,(H,27,28)
InChIKeyFPVKLNZVJZFINV-UHFFFAOYSA-N
MW498.33 g/mol
LogP5.67
Rot. Bonds4

About 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide

3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide (PubChem CID 140596123) has the molecular formula C20H17Cl2F4NO3S and a molecular weight of 498.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
PubChem CID140596123
Molecular FormulaC20H17Cl2F4NO3S
Molecular Weight498.33 g/mol
Exact Mass497.02
IUPAC Name3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
SMILESO=C(NC1CCC(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2F4NO3S/c21-16-7-1-11(9-17(16)22)19(28)27-12-2-4-13(5-3-12)31(29,30)14-6-8-18(23)15(10-14)20(24,25)26/h1,6-10,12-13H,2-5H2,(H,27,28)
InChIKeyFPVKLNZVJZFINV-UHFFFAOYSA-N
XLogP5.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 140596172
N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide
CID 140596145
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078576
4-cyclopropylsulfonyl-1-methyl-2-(trifluoromethyl)benzene
CID 71114454
4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
CID 51041139
4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide
CID 51042248
6-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropylpyrimidine-4-carboxamide
CID 109339391
4-chloro-N-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 9165471
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769
4-fluoro-N-(2-methyloxan-4-yl)-3-(trifluoromethyl)benzamide
CID 103888185

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide (CID 140596123) is 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide is O=C(NC1CCC(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
The InChIKey is FPVKLNZVJZFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F4NO3S/c21-16-7-1-11(9-17(16)22)19(28)27-12-2-4-13(5-3-12)31(29,30)14-6-8-18(23)15(10-14)20(24,25)26/h1,6-10,12-13H,2-5H2,(H,27,28).
What are the key properties of 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide has a molecular weight of 498.33 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide is sourced from PubChem (CID 140596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).