ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate

C23H27NO4S — CID 12995679

IUPACethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H]2C=CC(=C3CCCCC3)[C@@H]21
InChIInChI=1S/C23H27NO4S/c1-2-28-23(25)20-15-16-24(29(26,27)18-11-7-4-8-12-18)21-14-13-19(22(20)21)17-9-5-3-6-10-17/h4,7-8,11-16,20-22H,2-3,5-6,9-10H2,1H3/t20-,21-,22-/m1/s1
InChIKeyPLDQFOHVNFNHQG-YPAWHYETSA-N
MW413.54 g/mol
LogP4.20
Rot. Bonds4

About ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate

ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate (PubChem CID 12995679) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
PubChem CID12995679
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Nameethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H]2C=CC(=C3CCCCC3)[C@@H]21
InChIInChI=1S/C23H27NO4S/c1-2-28-23(25)20-15-16-24(29(26,27)18-11-7-4-8-12-18)21-14-13-19(22(20)21)17-9-5-3-6-10-17/h4,7-8,11-16,20-22H,2-3,5-6,9-10H2,1H3/t20-,21-,22-/m1/s1
InChIKeyPLDQFOHVNFNHQG-YPAWHYETSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
CID 12995675
ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate
CID 101399465
ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
CID 11267780
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
CID 12995668
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
1-(benzenesulfonyl)-3a,7a-dihydroindole
CID 134096252
(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline
CID 164670736
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate
CID 139191932
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
The IUPAC name of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate (CID 12995679) is ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
The canonical SMILES for ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate is CCOC(=O)[C@@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H]2C=CC(=C3CCCCC3)[C@@H]21.
What is the InChIKey of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
The InChIKey is PLDQFOHVNFNHQG-YPAWHYETSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-2-28-23(25)20-15-16-24(29(26,27)18-11-7-4-8-12-18)21-14-13-19(22(20)21)17-9-5-3-6-10-17/h4,7-8,11-16,20-22H,2-3,5-6,9-10H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate is sourced from PubChem (CID 12995679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).