(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine

C24H25NO2S — CID 12995668

IUPAC(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
SMILESCC(C)=C1C=C[C@@H]2[C@H]1[C@H](c1ccccc1)C=CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO2S/c1-17(2)21-13-14-23-24(21)22(19-7-5-4-6-8-19)15-16-25(23)28(26,27)20-11-9-18(3)10-12-20/h4-16,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeySMQPJKLARMFURL-RBZQAINGSA-N
MW391.54 g/mol
LogP5.19
Rot. Bonds3

About (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine

(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine (PubChem CID 12995668) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
PubChem CID12995668
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
SMILESCC(C)=C1C=C[C@@H]2[C@H]1[C@H](c1ccccc1)C=CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25NO2S/c1-17(2)21-13-14-23-24(21)22(19-7-5-4-6-8-19)15-16-25(23)28(26,27)20-11-9-18(3)10-12-20/h4-16,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeySMQPJKLARMFURL-RBZQAINGSA-N
XLogP5.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,4aS,7aR)-5-[bis(4-chlorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-4-phenyl-4a,7a-dihydro-4H-cyclopenta[b]pyridine
CID 12995676
ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
CID 12995675
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-4H-pyridine
CID 122203533
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
CID 134851505
1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-2-(2-methylprop-2-enyl)-4,5-diphenyl-1,3,2-diazaborolidine
CID 134906244

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
The IUPAC name of (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine (CID 12995668) is (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine.
What is the SMILES notation for (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
The canonical SMILES for (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine is CC(C)=C1C=C[C@@H]2[C@H]1[C@H](c1ccccc1)C=CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
The InChIKey is SMQPJKLARMFURL-RBZQAINGSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-17(2)21-13-14-23-24(21)22(19-7-5-4-6-8-19)15-16-25(23)28(26,27)20-11-9-18(3)10-12-20/h4-16,22-24H,1-3H3/t22-,23+,24+/m0/s1.
What are the key properties of (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine?
(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine has a molecular weight of 391.54 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine is sourced from PubChem (CID 12995668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).