3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide

C22H26F3NO5S3 — CID 51041138

IUPAC3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1ccsc1C(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3NO5S3/c1-21(2,3)34(30,31)18-11-12-32-19(18)20(27)26-15-7-9-16(10-8-15)33(28,29)17-6-4-5-14(13-17)22(23,24)25/h4-6,11-13,15-16H,7-10H2,1-3H3,(H,26,27)
InChIKeyXZVAHRGTVZLEPZ-UHFFFAOYSA-N
MW537.65 g/mol
LogP4.85
Rot. Bonds5

About 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide

3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide (PubChem CID 51041138) has the molecular formula C22H26F3NO5S3 and a molecular weight of 537.65 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide
PubChem CID51041138
Molecular FormulaC22H26F3NO5S3
Molecular Weight537.65 g/mol
Exact Mass537.09
IUPAC Name3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1ccsc1C(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H26F3NO5S3/c1-21(2,3)34(30,31)18-11-12-32-19(18)20(27)26-15-7-9-16(10-8-15)33(28,29)17-6-4-5-14(13-17)22(23,24)25/h4-6,11-13,15-16H,7-10H2,1-3H3,(H,26,27)
InChIKeyXZVAHRGTVZLEPZ-UHFFFAOYSA-N
XLogP4.85
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
CID 51041139
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64722840
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
N-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225
4,4-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]amino]pentan-2-one
CID 160564942
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
CID 88932654
N-cyclohexyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]butanamide
CID 158422763
1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 154259938

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide (CID 51041138) is 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide is CC(C)(C)S(=O)(=O)c1ccsc1C(=O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide?
The InChIKey is XZVAHRGTVZLEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO5S3/c1-21(2,3)34(30,31)18-11-12-32-19(18)20(27)26-15-7-9-16(10-8-15)33(28,29)17-6-4-5-14(13-17)22(23,24)25/h4-6,11-13,15-16H,7-10H2,1-3H3,(H,26,27).
What are the key properties of 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide?
3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 51041138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).