(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide

C24H21Cl2F3N2O4S — CID 59619228

About (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide

(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide (PubChem CID 59619228) has the molecular formula C24H21Cl2F3N2O4S and a molecular weight of 561.41 g/mol. Its IUPAC name is (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
• PubChem CID: 59619228
• Molecular Formula: C24H21Cl2F3N2O4S
• Molecular Weight: 561.41 g/mol
• Exact Mass: 560.06
• IUPAC Name: (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OCc2ccc(Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C24H21Cl2F3N2O4S/c25-15-6-5-14(18(9-15)24(27,28)29)12-35-20-11-16(36(33,34)21-4-2-1-3-19(21)26)10-17(20)22(32)31-23(13-30)7-8-23/h1-6,9,16-17,20H,7-8,10-12H2,(H,31,32)/t16-,17-,20-/m1/s1
• InChIKey: SFQVKJRYYFEBKV-MBOZVWFJSA-N
• XLogP: 5.32
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.41
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?

The IUPAC name of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide (CID 59619228) is (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide.

What is the SMILES notation for (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?

The canonical SMILES for (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OCc2ccc(Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?

The InChIKey is SFQVKJRYYFEBKV-MBOZVWFJSA-N. The full InChI is InChI=1S/C24H21Cl2F3N2O4S/c25-15-6-5-14(18(9-15)24(27,28)29)12-35-20-11-16(36(33,34)21-4-2-1-3-19(21)26)10-17(20)22(32)31-23(13-30)7-8-23/h1-6,9,16-17,20H,7-8,10-12H2,(H,31,32)/t16-,17-,20-/m1/s1.

What are the key properties of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?

(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide has a molecular weight of 561.41 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59619228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).