2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one

C16H13F3N2O3S — CID 154691455

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCS(=O)(=O)c1cccnc1N1Cc2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C16H13F3N2O3S/c1-2-25(23,24)13-4-3-7-20-14(13)21-9-10-5-6-11(16(17,18)19)8-12(10)15(21)22/h3-8H,2,9H2,1H3
InChIKeyQOTKKBOEGBTIMI-UHFFFAOYSA-N
MW370.35 g/mol
LogP3.05
Rot. Bonds3

About 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one

2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 154691455) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID154691455
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCS(=O)(=O)c1cccnc1N1Cc2ccc(C(F)(F)F)cc2C1=O
InChIInChI=1S/C16H13F3N2O3S/c1-2-25(23,24)13-4-3-7-20-14(13)21-9-10-5-6-11(16(17,18)19)8-12(10)15(21)22/h3-8H,2,9H2,1H3
InChIKeyQOTKKBOEGBTIMI-UHFFFAOYSA-N
XLogP3.05
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691490
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691481
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 167424693
6-[3-ethylsulfonyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 167460547
6-[3-ethylsulfonyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 167460567
2-[3-ethylsulfonyl-7-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethylsulfonyl)-3H-isoindol-1-one
CID 165147732
5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one
CID 162442587
3-ethylsulfonyl-2-[1-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]pyridine
CID 126736116
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
(3-ethylsulfonyl-2-pyridinyl)methanamine
CID 146050328
2-(6-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 169208935
6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 169208947

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one (CID 154691455) is 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one is CCS(=O)(=O)c1cccnc1N1Cc2ccc(C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QOTKKBOEGBTIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-2-25(23,24)13-4-3-7-20-14(13)21-9-10-5-6-11(16(17,18)19)8-12(10)15(21)22/h3-8H,2,9H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one?
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 370.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 154691455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).