(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C23H25ClF2O5S2 — CID 25165615

IUPAC(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H25ClF2O5S2/c1-2-32(27,28)13-11-15-4-3-12-23(33(29,30)17-7-5-16(24)6-8-17)18(15)14-31-22-20(26)10-9-19(25)21(22)23/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
InChIKeyNUJDJWKCIASTLB-WIRVKHDMSA-N
MW519.03 g/mol
LogP4.92
Rot. Bonds6

About (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 25165615) has the molecular formula C23H25ClF2O5S2 and a molecular weight of 519.03 g/mol. Its IUPAC name is (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID25165615
Molecular FormulaC23H25ClF2O5S2
Molecular Weight519.03 g/mol
Exact Mass518.08
IUPAC Name(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H25ClF2O5S2/c1-2-32(27,28)13-11-15-4-3-12-23(33(29,30)17-7-5-16(24)6-8-17)18(15)14-31-22-20(26)10-9-19(25)21(22)23/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
InChIKeyNUJDJWKCIASTLB-WIRVKHDMSA-N
XLogP4.92
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene with MolForge

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Related Compounds

Sch-900229
CID 25164607
N-(((6ar,7r,10as)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-7-yl)-methyl)ethanesulfonamide
CID 16654966
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanol
CID 25165014
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanamine
CID 66563037
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 46890806
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 46890869
4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-[2-(trifluoromethylsulfonyl)ethyl]-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164608
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(2-ethylsulfonylethyl)-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164609
CID 25164810
CID 25164810

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 25165615) is (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is NUJDJWKCIASTLB-WIRVKHDMSA-N. The full InChI is InChI=1S/C23H25ClF2O5S2/c1-2-32(27,28)13-11-15-4-3-12-23(33(29,30)17-7-5-16(24)6-8-17)18(15)14-31-22-20(26)10-9-19(25)21(22)23/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1.
What are the key properties of (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 519.03 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 25165615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).