(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine

C20H20ClF2NO3S — CID 58950075

IUPAC(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
SMILESCCN1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C20H20ClF2NO3S/c1-2-24-11-3-10-20(28(25,26)14-6-4-13(21)5-7-14)17(24)12-27-19-16(23)9-8-15(22)18(19)20/h4-9,17H,2-3,10-12H2,1H3/t17-,20+/m0/s1
InChIKeyNUEPMFFIFIPUFX-FXAWDEMLSA-N
MW427.90 g/mol
LogP4.16
Rot. Bonds3

About (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine

(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine (PubChem CID 58950075) has the molecular formula C20H20ClF2NO3S and a molecular weight of 427.90 g/mol. Its IUPAC name is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
PubChem CID58950075
Molecular FormulaC20H20ClF2NO3S
Molecular Weight427.90 g/mol
Exact Mass427.08
IUPAC Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
SMILESCCN1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C20H20ClF2NO3S/c1-2-24-11-3-10-20(28(25,26)14-6-4-13(21)5-7-14)17(24)12-27-19-16(23)9-8-15(22)18(19)20/h4-9,17H,2-3,10-12H2,1H3/t17-,20+/m0/s1
InChIKeyNUEPMFFIFIPUFX-FXAWDEMLSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
The IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine (CID 58950075) is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine.
What is the SMILES notation for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
The canonical SMILES for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine is CCN1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12.
What is the InChIKey of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
The InChIKey is NUEPMFFIFIPUFX-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H20ClF2NO3S/c1-2-24-11-3-10-20(28(25,26)14-6-4-13(21)5-7-14)17(24)12-27-19-16(23)9-8-15(22)18(19)20/h4-9,17H,2-3,10-12H2,1H3/t17-,20+/m0/s1.
What are the key properties of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine has a molecular weight of 427.90 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-ethyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine is sourced from PubChem (CID 58950075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).