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

C18H14F4N2O5S — CID 162746328

IUPAC6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCCS(=O)(=O)c1cc(C(C)(F)F)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C18H14F4N2O5S/c1-3-30(26,27)14-5-10(17(2,19)20)7-23-15(14)24-8-9-4-12-13(6-11(9)16(24)25)29-18(21,22)28-12/h4-7H,3,8H2,1-2H3
InChIKeyBGSMFVLAHFUQDT-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.47
Rot. Bonds4

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

6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 162746328) has the molecular formula C18H14F4N2O5S and a molecular weight of 446.38 g/mol. Its IUPAC name is 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

Compound Name6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
PubChem CID162746328
Molecular FormulaC18H14F4N2O5S
Molecular Weight446.38 g/mol
Exact Mass446.06
IUPAC Name6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESCCS(=O)(=O)c1cc(C(C)(F)F)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C18H14F4N2O5S/c1-3-30(26,27)14-5-10(17(2,19)20)7-23-15(14)24-8-9-4-12-13(6-11(9)16(24)25)29-18(21,22)28-12/h4-7H,3,8H2,1-2H3
InChIKeyBGSMFVLAHFUQDT-UHFFFAOYSA-N
XLogP3.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The IUPAC name of 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 162746328) is 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.
What is the SMILES notation for 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The canonical SMILES for 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is CCS(=O)(=O)c1cc(C(C)(F)F)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3.
What is the InChIKey of 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The InChIKey is BGSMFVLAHFUQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O5S/c1-3-30(26,27)14-5-10(17(2,19)20)7-23-15(14)24-8-9-4-12-13(6-11(9)16(24)25)29-18(21,22)28-12/h4-7H,3,8H2,1-2H3.
What are the key properties of 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 446.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 162746328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).