4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide

C21H21ClF3NO5S2 — CID 51041139

IUPAC4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21ClF3NO5S2/c1-32(28,29)19-12-14(22)5-10-18(19)20(27)26-15-6-8-16(9-7-15)33(30,31)17-4-2-3-13(11-17)21(23,24)25/h2-5,10-12,15-16H,6-9H2,1H3,(H,26,27)
InChIKeyNDFUBRRKTZGJNU-UHFFFAOYSA-N
MW523.98 g/mol
LogP4.28
Rot. Bonds5

About 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide

4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide (PubChem CID 51041139) has the molecular formula C21H21ClF3NO5S2 and a molecular weight of 523.98 g/mol. Its IUPAC name is 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
PubChem CID51041139
Molecular FormulaC21H21ClF3NO5S2
Molecular Weight523.98 g/mol
Exact Mass523.05
IUPAC Name4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21ClF3NO5S2/c1-32(28,29)19-12-14(22)5-10-18(19)20(27)26-15-6-8-16(9-7-15)33(30,31)17-4-2-3-13(11-17)21(23,24)25/h2-5,10-12,15-16H,6-9H2,1H3,(H,26,27)
InChIKeyNDFUBRRKTZGJNU-UHFFFAOYSA-N
XLogP4.28
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide
CID 51041138
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64722840
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
3,4-dichloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
CID 140596123
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
4,4-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]amino]pentan-2-one
CID 160564942
3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
CID 88932654
4-fluoro-N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-3-(trifluoromethyl)benzamide
CID 51042248
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-cyclopropylbenzamide
CID 26965393
5-chloro-N-cyclopropyl-2-methyl-3-sulfamoylbenzamide
CID 82891438
N-cyclohexyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]butanamide
CID 158422763
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
The IUPAC name of 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide (CID 51041139) is 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
The canonical SMILES for 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide is CS(=O)(=O)c1cc(Cl)ccc1C(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
The InChIKey is NDFUBRRKTZGJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO5S2/c1-32(28,29)19-12-14(22)5-10-18(19)20(27)26-15-6-8-16(9-7-15)33(30,31)17-4-2-3-13(11-17)21(23,24)25/h2-5,10-12,15-16H,6-9H2,1H3,(H,26,27).
What are the key properties of 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide?
4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide has a molecular weight of 523.98 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide is sourced from PubChem (CID 51041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).