(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine

C34H27Cl2NO2S — CID 12995676

IUPAC(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine
SMILESCc1ccc(S(=O)(=O)N2C=C[C@@H](c3ccccc3)[C@H]3C(=C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C=C[C@H]32)cc1
InChIInChI=1S/C34H27Cl2NO2S/c1-23-7-17-29(18-8-23)40(38,39)37-22-21-30(24-5-3-2-4-6-24)34-31(19-20-32(34)37)33(25-9-13-27(35)14-10-25)26-11-15-28(36)16-12-26/h2-22,30,32,34H,1H3/t30-,32+,34-/m0/s1
InChIKeyUBDTVSOCCKTWDO-UFLGCHLJSA-N
MW584.57 g/mol
LogP8.66
Rot. Bonds5

About (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine

(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine (PubChem CID 12995676) has the molecular formula C34H27Cl2NO2S and a molecular weight of 584.57 g/mol. Its IUPAC name is (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine
PubChem CID12995676
Molecular FormulaC34H27Cl2NO2S
Molecular Weight584.57 g/mol
Exact Mass583.11
IUPAC Name(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine
SMILESCc1ccc(S(=O)(=O)N2C=C[C@@H](c3ccccc3)[C@H]3C(=C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C=C[C@H]32)cc1
InChIInChI=1S/C34H27Cl2NO2S/c1-23-7-17-29(18-8-23)40(38,39)37-22-21-30(24-5-3-2-4-6-24)34-31(19-20-32(34)37)33(25-9-13-27(35)14-10-25)26-11-15-28(36)16-12-26/h2-22,30,32,34H,1H3/t30-,32+,34-/m0/s1
InChIKeyUBDTVSOCCKTWDO-UFLGCHLJSA-N
XLogP8.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
CID 12995668
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-4-one
CID 11689079
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 4-chlorobenzoate
CID 16680228
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907261
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-4H-pyridine
CID 122203533
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-4,6-diphenyl-4H-pyrimidine
CID 102126195
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359283
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
The IUPAC name of (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine (CID 12995676) is (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine.
What is the SMILES notation for (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
The canonical SMILES for (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine is Cc1ccc(S(=O)(=O)N2C=C[C@@H](c3ccccc3)[C@H]3C(=C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C=C[C@H]32)cc1.
What is the InChIKey of (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
The InChIKey is UBDTVSOCCKTWDO-UFLGCHLJSA-N. The full InChI is InChI=1S/C34H27Cl2NO2S/c1-23-7-17-29(18-8-23)40(38,39)37-22-21-30(24-5-3-2-4-6-24)34-31(19-20-32(34)37)33(25-9-13-27(35)14-10-25)26-11-15-28(36)16-12-26/h2-22,30,32,34H,1H3/t30-,32+,34-/m0/s1.
What are the key properties of (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine has a molecular weight of 584.57 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine is sourced from PubChem (CID 12995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).