[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate

C28H30Cl3N3O7S — CID 90106633

IUPAC[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCC(C#N)(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H30Cl3N3O7S/c1-2-39-27(36)41-34-11-9-28(17-32,10-12-34)33-26(35)22-14-21(42(37,38)25-8-7-20(30)13-23(25)31)15-24(22)40-16-18-3-5-19(29)6-4-18/h3-8,13,21-22,24H,2,9-12,14-16H2,1H3,(H,33,35)/t21-,22-,24-/m1/s1
InChIKeySNCSWRMRWXYVCE-CQOQZXRMSA-N
MW658.99 g/mol
LogP5.35
Rot. Bonds9

About [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate

[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate (PubChem CID 90106633) has the molecular formula C28H30Cl3N3O7S and a molecular weight of 658.99 g/mol. Its IUPAC name is [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
PubChem CID90106633
Molecular FormulaC28H30Cl3N3O7S
Molecular Weight658.99 g/mol
Exact Mass657.09
IUPAC Name[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCC(C#N)(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H30Cl3N3O7S/c1-2-39-27(36)41-34-11-9-28(17-32,10-12-34)33-26(35)22-14-21(42(37,38)25-8-7-20(30)13-23(25)31)15-24(22)40-16-18-3-5-19(29)6-4-18/h3-8,13,21-22,24H,2,9-12,14-16H2,1H3,(H,33,35)/t21-,22-,24-/m1/s1
InChIKeySNCSWRMRWXYVCE-CQOQZXRMSA-N
XLogP5.35
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.99
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate with MolForge

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Related Compounds

[4-[[(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
CID 90107578
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
ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
CID 66919105
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 70194544
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160604856
N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 75299609
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619333
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619228
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 59619465
trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163920589

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate?
The IUPAC name of [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate (CID 90106633) is [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate.
What is the SMILES notation for [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate?
The canonical SMILES for [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate is CCOC(=O)ON1CCC(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 [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate?
The InChIKey is SNCSWRMRWXYVCE-CQOQZXRMSA-N. The full InChI is InChI=1S/C28H30Cl3N3O7S/c1-2-39-27(36)41-34-11-9-28(17-32,10-12-34)33-26(35)22-14-21(42(37,38)25-8-7-20(30)13-23(25)31)15-24(22)40-16-18-3-5-19(29)6-4-18/h3-8,13,21-22,24H,2,9-12,14-16H2,1H3,(H,33,35)/t21-,22-,24-/m1/s1.
What are the key properties of [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate?
[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate has a molecular weight of 658.99 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate is sourced from PubChem (CID 90106633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).