(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide

C23H20Cl3FN2O4S — CID 59619465

IUPAC(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2OCc2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C23H20Cl3FN2O4S/c24-16-3-1-2-4-21(16)34(31,32)14-8-15(22(30)29-23(12-28)5-6-23)20(9-14)33-11-13-7-19(27)18(26)10-17(13)25/h1-4,7,10,14-15,20H,5-6,8-9,11H2,(H,29,30)/t14-,15-,20-/m0/s1
InChIKeyPRIPKIXRHPKMRX-AVYPCKFXSA-N
MW545.85 g/mol
LogP5.10
Rot. Bonds7

About (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide

(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide (PubChem CID 59619465) has the molecular formula C23H20Cl3FN2O4S and a molecular weight of 545.85 g/mol. Its IUPAC name is (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
PubChem CID59619465
Molecular FormulaC23H20Cl3FN2O4S
Molecular Weight545.85 g/mol
Exact Mass544.02
IUPAC Name(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2OCc2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C23H20Cl3FN2O4S/c24-16-3-1-2-4-21(16)34(31,32)14-8-15(22(30)29-23(12-28)5-6-23)20(9-14)33-11-13-7-19(27)18(26)10-17(13)25/h1-4,7,10,14-15,20H,5-6,8-9,11H2,(H,29,30)/t14-,15-,20-/m0/s1
InChIKeyPRIPKIXRHPKMRX-AVYPCKFXSA-N
XLogP5.10
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide
CID 66918826
(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-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
CID 59619352
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 70194544
N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 75299609
(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
(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-chloro-2-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 68793898
1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid
CID 90106537
trans-(2R,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163920589
[4-[[(1R,2R,4R)-2-[(4-chlorophenyl)methoxy]-4-(2,4-dichlorophenyl)sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidin-1-yl] ethyl carbonate
CID 90106633

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide (CID 59619465) is (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide is N#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2OCc2cc(F)c(Cl)cc2Cl)CC1.
What is the InChIKey of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide?
The InChIKey is PRIPKIXRHPKMRX-AVYPCKFXSA-N. The full InChI is InChI=1S/C23H20Cl3FN2O4S/c24-16-3-1-2-4-21(16)34(31,32)14-8-15(22(30)29-23(12-28)5-6-23)20(9-14)33-11-13-7-19(27)18(26)10-17(13)25/h1-4,7,10,14-15,20H,5-6,8-9,11H2,(H,29,30)/t14-,15-,20-/m0/s1.
What are the key properties of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide?
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide has a molecular weight of 545.85 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-5-fluorophenyl)methoxy]cyclopentane-1-carboxamide is sourced from PubChem (CID 59619465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).