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

C21H20ClF2NO4S — CID 58950091

IUPAC1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C21H20ClF2NO4S/c1-2-18(26)25-11-3-10-21(30(27,28)14-6-4-13(22)5-7-14)17(25)12-29-20-16(24)9-8-15(23)19(20)21/h4-9,17H,2-3,10-12H2,1H3/t17-,21+/m0/s1
InChIKeyVVEGYYXTYNFBLH-LAUBAEHRSA-N
MW455.91 g/mol
LogP4.08
Rot. Bonds3

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

1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one (PubChem CID 58950091) has the molecular formula C21H20ClF2NO4S and a molecular weight of 455.91 g/mol. Its IUPAC name is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one
PubChem CID58950091
Molecular FormulaC21H20ClF2NO4S
Molecular Weight455.91 g/mol
Exact Mass455.08
IUPAC Name1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C21H20ClF2NO4S/c1-2-18(26)25-11-3-10-21(30(27,28)14-6-4-13(22)5-7-14)17(25)12-29-20-16(24)9-8-15(23)19(20)21/h4-9,17H,2-3,10-12H2,1H3/t17-,21+/m0/s1
InChIKeyVVEGYYXTYNFBLH-LAUBAEHRSA-N
XLogP4.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one?
The IUPAC name of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one (CID 58950091) is 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one?
The canonical SMILES for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one is CCC(=O)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12.
What is the InChIKey of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one?
The InChIKey is VVEGYYXTYNFBLH-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H20ClF2NO4S/c1-2-18(26)25-11-3-10-21(30(27,28)14-6-4-13(22)5-7-14)17(25)12-29-20-16(24)9-8-15(23)19(20)21/h4-9,17H,2-3,10-12H2,1H3/t17-,21+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one?
1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one has a molecular weight of 455.91 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]propan-1-one is sourced from PubChem (CID 58950091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).