6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

C17H11F5N2O5S — CID 162746311

IUPAC6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C17H11F5N2O5S/c1-2-30(26,27)13-4-9(16(18,19)20)6-23-14(13)24-7-8-3-11-12(5-10(8)15(24)25)29-17(21,22)28-11/h3-6H,2,7H2,1H3
InChIKeyRTXOPZKNTLCNRR-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.38
Rot. Bonds3

About 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 162746311) has the molecular formula C17H11F5N2O5S and a molecular weight of 450.34 g/mol. Its IUPAC name is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

Compound Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
PubChem CID162746311
Molecular FormulaC17H11F5N2O5S
Molecular Weight450.34 g/mol
Exact Mass450.03
IUPAC Name6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C17H11F5N2O5S/c1-2-30(26,27)13-4-9(16(18,19)20)6-23-14(13)24-7-8-3-11-12(5-10(8)15(24)25)29-17(21,22)28-11/h3-6H,2,7H2,1H3
InChIKeyRTXOPZKNTLCNRR-UHFFFAOYSA-N
XLogP3.38
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The IUPAC name of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 162746311) is 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.
What is the SMILES notation for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The canonical SMILES for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3.
What is the InChIKey of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The InChIKey is RTXOPZKNTLCNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O5S/c1-2-30(26,27)13-4-9(16(18,19)20)6-23-14(13)24-7-8-3-11-12(5-10(8)15(24)25)29-17(21,22)28-11/h3-6H,2,7H2,1H3.
What are the key properties of 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 450.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 162746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).