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

C30H25Cl2NO4S — CID 12995675

IUPACethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H]2C=CC(=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)[C@@H]21
InChIInChI=1S/C30H25Cl2NO4S/c1-2-37-30(34)26-18-19-33(38(35,36)24-6-4-3-5-7-24)27-17-16-25(29(26)27)28(20-8-12-22(31)13-9-20)21-10-14-23(32)15-11-21/h3-19,26-27,29H,2H2,1H3/t26-,27-,29-/m1/s1
InChIKeyYMGBISLANQDGMZ-LSMIHOHGSA-N
MW566.51 g/mol
LogP6.75
Rot. Bonds6

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

ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate (PubChem CID 12995675) has the molecular formula C30H25Cl2NO4S and a molecular weight of 566.51 g/mol. Its IUPAC name is ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
PubChem CID12995675
Molecular FormulaC30H25Cl2NO4S
Molecular Weight566.51 g/mol
Exact Mass565.09
IUPAC Nameethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H]2C=CC(=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)[C@@H]21
InChIInChI=1S/C30H25Cl2NO4S/c1-2-37-30(34)26-18-19-33(38(35,36)24-6-4-3-5-7-24)27-17-16-25(29(26)27)28(20-8-12-22(31)13-9-20)21-10-14-23(32)15-11-21/h3-19,26-27,29H,2H2,1H3/t26-,27-,29-/m1/s1
InChIKeyYMGBISLANQDGMZ-LSMIHOHGSA-N
XLogP6.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-cyclohexylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate
CID 12995679
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383
(4R,4aS,7aR)-1-(4-methylphenyl)sulfonyl-4-phenyl-5-propan-2-ylidene-4a,7a-dihydro-4H-cyclopenta[b]pyridine
CID 12995668
ethyl 1-(4-chlorophenyl)sulfonyl-6-ethyl-4-oxopiperidine-2-carboxylate
CID 59342392
ethyl (2S,4R)-1-(benzenesulfonyl)-2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-3,4-dihydro-2H-pyridine-4-carboxylate
CID 101399465
ethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10544922
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
1-(benzenesulfonyl)-3a,7a-dihydroindole
CID 134096252
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
CID 139995122

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
The IUPAC name of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate (CID 12995675) is ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
The canonical SMILES for ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate is CCOC(=O)[C@@H]1C=CN(S(=O)(=O)c2ccccc2)[C@@H]2C=CC(=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)[C@@H]21.
What is the InChIKey of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
The InChIKey is YMGBISLANQDGMZ-LSMIHOHGSA-N. The full InChI is InChI=1S/C30H25Cl2NO4S/c1-2-37-30(34)26-18-19-33(38(35,36)24-6-4-3-5-7-24)27-17-16-25(29(26)27)28(20-8-12-22(31)13-9-20)21-10-14-23(32)15-11-21/h3-19,26-27,29H,2H2,1H3/t26-,27-,29-/m1/s1.
What are the key properties of ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate?
ethyl (4R,4aS,7aR)-1-(benzenesulfonyl)-5-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate has a molecular weight of 566.51 g/mol, XLogP of 6.75, 6 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-[bis(4-chlorophenyl)methylidene]-4a,7a-dihydro-4H-cyclopenta[b]pyridine-4-carboxylate is sourced from PubChem (CID 12995675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).