1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone

C20H18ClF2NO4S — CID 67006791

IUPAC1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone
SMILESCC(=O)N1CCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C20H18ClF2NO4S/c1-12(25)24-10-2-9-20(29(26,27)14-5-3-13(21)4-6-14)17(24)11-28-19-16(23)8-7-15(22)18(19)20/h3-8,17H,2,9-11H2,1H3
InChIKeyWJGPBVHZIJGZPA-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.69
Rot. Bonds2

About 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone

1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone (PubChem CID 67006791) has the molecular formula C20H18ClF2NO4S and a molecular weight of 441.88 g/mol. Its IUPAC name is 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone
PubChem CID67006791
Molecular FormulaC20H18ClF2NO4S
Molecular Weight441.88 g/mol
Exact Mass441.06
IUPAC Name1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone
SMILESCC(=O)N1CCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C20H18ClF2NO4S/c1-12(25)24-10-2-9-20(29(26,27)14-5-3-13(21)4-6-14)17(24)11-28-19-16(23)8-7-15(22)18(19)20/h3-8,17H,2,9-11H2,1H3
InChIKeyWJGPBVHZIJGZPA-UHFFFAOYSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone?
The IUPAC name of 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone (CID 67006791) is 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone is CC(=O)N1CCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone?
The InChIKey is WJGPBVHZIJGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO4S/c1-12(25)24-10-2-9-20(29(26,27)14-5-3-13(21)4-6-14)17(24)11-28-19-16(23)8-7-15(22)18(19)20/h3-8,17H,2,9-11H2,1H3.
What are the key properties of 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone?
1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone has a molecular weight of 441.88 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 67006791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).