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

C25H19ClF3NO4S — CID 58950045

IUPAC[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C25H19ClF3NO4S/c26-15-6-8-16(9-7-15)35(32,33)25-12-3-13-30(24(31)17-4-1-2-5-18(17)27)21(25)14-34-23-20(29)11-10-19(28)22(23)25/h1-2,4-11,21H,3,12-14H2/t21-,25+/m0/s1
InChIKeyDTLBHHSVNSBIKL-SQJMNOBHSA-N
MW521.94 g/mol
LogP5.12
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]-(2-fluorophenyl)methanone

[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(2-fluorophenyl)methanone (PubChem CID 58950045) has the molecular formula C25H19ClF3NO4S and a molecular weight of 521.94 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]-(2-fluorophenyl)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]-(2-fluorophenyl)methanone
PubChem CID58950045
Molecular FormulaC25H19ClF3NO4S
Molecular Weight521.94 g/mol
Exact Mass521.07
IUPAC Name[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIInChI=1S/C25H19ClF3NO4S/c26-15-6-8-16(9-7-15)35(32,33)25-12-3-13-30(24(31)17-4-1-2-5-18(17)27)21(25)14-34-23-20(29)11-10-19(28)22(23)25/h1-2,4-11,21H,3,12-14H2/t21-,25+/m0/s1
InChIKeyDTLBHHSVNSBIKL-SQJMNOBHSA-N
XLogP5.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.94
LogP ≤ 55.12
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]-(2-fluorophenyl)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]-(2-fluorophenyl)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]-(2-fluorophenyl)methanone (CID 58950045) is [(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(2-fluorophenyl)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]-(2-fluorophenyl)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]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)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]-(2-fluorophenyl)methanone?
The InChIKey is DTLBHHSVNSBIKL-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H19ClF3NO4S/c26-15-6-8-16(9-7-15)35(32,33)25-12-3-13-30(24(31)17-4-1-2-5-18(17)27)21(25)14-34-23-20(29)11-10-19(28)22(23)25/h1-2,4-11,21H,3,12-14H2/t21-,25+/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]-(2-fluorophenyl)methanone?
[(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridin-4-yl]-(2-fluorophenyl)methanone has a molecular weight of 521.94 g/mol, XLogP of 5.12, 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]-(2-fluorophenyl)methanone is sourced from PubChem (CID 58950045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).