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

C23H17Cl2F2NO4S2 — CID 58950351

IUPAC[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C23H17Cl2F2NO4S2/c24-13-2-4-14(5-3-13)34(30,31)23-9-1-10-28(22(29)21-15(25)8-11-33-21)18(23)12-32-20-17(27)7-6-16(26)19(20)23/h2-8,11,18H,1,9-10,12H2/t18-,23+/m0/s1
InChIKeyGCOHWYXKQOUYCV-FDDCHVKYSA-N
MW544.43 g/mol
LogP5.70
Rot. Bonds3

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

[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone (PubChem CID 58950351) has the molecular formula C23H17Cl2F2NO4S2 and a molecular weight of 544.43 g/mol. Its IUPAC name is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone
PubChem CID58950351
Molecular FormulaC23H17Cl2F2NO4S2
Molecular Weight544.43 g/mol
Exact Mass542.99
IUPAC Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C23H17Cl2F2NO4S2/c24-13-2-4-14(5-3-13)34(30,31)23-9-1-10-28(22(29)21-15(25)8-11-33-21)18(23)12-32-20-17(27)7-6-16(26)19(20)23/h2-8,11,18H,1,9-10,12H2/t18-,23+/m0/s1
InChIKeyGCOHWYXKQOUYCV-FDDCHVKYSA-N
XLogP5.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone (CID 58950351) is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone is O=C(c1sccc1Cl)N1CCC[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-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone?
The InChIKey is GCOHWYXKQOUYCV-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H17Cl2F2NO4S2/c24-13-2-4-14(5-3-13)34(30,31)23-9-1-10-28(22(29)21-15(25)8-11-33-21)18(23)12-32-20-17(27)7-6-16(26)19(20)23/h2-8,11,18H,1,9-10,12H2/t18-,23+/m0/s1.
What are the key properties of [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone?
[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone has a molecular weight of 544.43 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(3-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 58950351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).