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

C22H20ClF2NO4S — CID 58950185

IUPAC[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C22H20ClF2NO4S/c23-14-4-6-15(7-5-14)31(28,29)22-10-1-11-26(21(27)13-2-3-13)18(22)12-30-20-17(25)9-8-16(24)19(20)22/h4-9,13,18H,1-3,10-12H2/t18-,22+/m0/s1
InChIKeyVOBRLWPXDHMLLV-PGRDOPGGSA-N
MW467.92 g/mol
LogP4.08
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]-cyclopropylmethanone

[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone (PubChem CID 58950185) has the molecular formula C22H20ClF2NO4S and a molecular weight of 467.92 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]-cyclopropylmethanone.

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]-cyclopropylmethanone
PubChem CID58950185
Molecular FormulaC22H20ClF2NO4S
Molecular Weight467.92 g/mol
Exact Mass467.08
IUPAC Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C22H20ClF2NO4S/c23-14-4-6-15(7-5-14)31(28,29)22-10-1-11-26(21(27)13-2-3-13)18(22)12-30-20-17(25)9-8-16(24)19(20)22/h4-9,13,18H,1-3,10-12H2/t18-,22+/m0/s1
InChIKeyVOBRLWPXDHMLLV-PGRDOPGGSA-N
XLogP4.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone 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]-cyclopropylmethanone?
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]-cyclopropylmethanone (CID 58950185) is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone.
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]-cyclopropylmethanone?
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]-cyclopropylmethanone is O=C(C1CC1)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]-cyclopropylmethanone?
The InChIKey is VOBRLWPXDHMLLV-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H20ClF2NO4S/c23-14-4-6-15(7-5-14)31(28,29)22-10-1-11-26(21(27)13-2-3-13)18(22)12-30-20-17(25)9-8-16(24)19(20)22/h4-9,13,18H,1-3,10-12H2/t18-,22+/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]-cyclopropylmethanone?
[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone has a molecular weight of 467.92 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 [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 58950185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).