N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide

C19H17F2N3O6S — CID 162746289

IUPACN-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1cc(N(C)C(C)=O)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C19H17F2N3O6S/c1-4-31(27,28)16-6-12(23(3)10(2)25)8-22-17(16)24-9-11-5-14-15(7-13(11)18(24)26)30-19(20,21)29-14/h5-8H,4,9H2,1-3H3
InChIKeyUXNFTCBVTASNBJ-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.34
Rot. Bonds4

About N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide

N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide (PubChem CID 162746289) has the molecular formula C19H17F2N3O6S and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide
PubChem CID162746289
Molecular FormulaC19H17F2N3O6S
Molecular Weight453.42 g/mol
Exact Mass453.08
IUPAC NameN-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1cc(N(C)C(C)=O)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3
InChIInChI=1S/C19H17F2N3O6S/c1-4-31(27,28)16-6-12(23(3)10(2)25)8-22-17(16)24-9-11-5-14-15(7-13(11)18(24)26)30-19(20,21)29-14/h5-8H,4,9H2,1-3H3
InChIKeyUXNFTCBVTASNBJ-UHFFFAOYSA-N
XLogP2.34
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide?
The IUPAC name of N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide (CID 162746289) is N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide.
What is the SMILES notation for N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide?
The canonical SMILES for N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide is CCS(=O)(=O)c1cc(N(C)C(C)=O)cnc1N1Cc2cc3c(cc2C1=O)OC(F)(F)O3.
What is the InChIKey of N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide?
The InChIKey is UXNFTCBVTASNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O6S/c1-4-31(27,28)16-6-12(23(3)10(2)25)8-22-17(16)24-9-11-5-14-15(7-13(11)18(24)26)30-19(20,21)29-14/h5-8H,4,9H2,1-3H3.
What are the key properties of N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide?
N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide has a molecular weight of 453.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoro-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 162746289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).