ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate

C56H60Cl6N6O12S2 — CID 158186683

IUPACethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2OCc2ccc(Cl)cc2)CC1.CCOC(=O)N1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/2C28H30Cl3N3O6S/c2*1-2-39-27(36)34-11-9-28(17-32,10-12-34)33-26(35)22-14-21(41(37,38)25-8-7-20(30)13-23(25)31)15-24(22)40-16-18-3-5-19(29)6-4-18/h2*3-8,13,21-22,24H,2,9-12,14-16H2,1H3,(H,33,35)/t2*21-,22-,24-/m10/s1
InChIKeyFZFJYUNMPQDUGX-OPPFJUFWSA-N
MW1285.98 g/mol
LogP10.83
Rot. Bonds16

About ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate

ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate (PubChem CID 158186683) has the molecular formula C56H60Cl6N6O12S2 and a molecular weight of 1285.98 g/mol. Its IUPAC name is ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
PubChem CID158186683
Molecular FormulaC56H60Cl6N6O12S2
Molecular Weight1285.98 g/mol
Exact Mass1282.18
IUPAC Nameethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2OCc2ccc(Cl)cc2)CC1.CCOC(=O)N1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/2C28H30Cl3N3O6S/c2*1-2-39-27(36)34-11-9-28(17-32,10-12-34)33-26(35)22-14-21(41(37,38)25-8-7-20(30)13-23(25)31)15-24(22)40-16-18-3-5-19(29)6-4-18/h2*3-8,13,21-22,24H,2,9-12,14-16H2,1H3,(H,33,35)/t2*21-,22-,24-/m10/s1
InChIKeyFZFJYUNMPQDUGX-OPPFJUFWSA-N
XLogP10.83
TPSA251.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.98
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate (CID 158186683) is ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate is CCOC(=O)N1CCC(C#N)(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2OCc2ccc(Cl)cc2)CC1.CCOC(=O)N1CCC(C#N)(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
The InChIKey is FZFJYUNMPQDUGX-OPPFJUFWSA-N. The full InChI is InChI=1S/2C28H30Cl3N3O6S/c2*1-2-39-27(36)34-11-9-28(17-32,10-12-34)33-26(35)22-14-21(41(37,38)25-8-7-20(30)13-23(25)31)15-24(22)40-16-18-3-5-19(29)6-4-18/h2*3-8,13,21-22,24H,2,9-12,14-16H2,1H3,(H,33,35)/t2*21-,22-,24-/m10/s1.
What are the key properties of ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate?
ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate has a molecular weight of 1285.98 g/mol, XLogP of 10.83, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate;ethyl 4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 158186683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).