(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide

About (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide

(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide (PubChem CID 66918826) has the molecular formula C23H20Cl3FN2O4S and a molecular weight of 545.85 g/mol. Its IUPAC name is (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide
PubChem CID	66918826
Molecular Formula	C23H20Cl3FN2O4S
Molecular Weight	545.85 g/mol
Exact Mass	544.02
IUPAC Name	(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide
SMILES	N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OCc2ccc(Cl)c(F)c2Cl)CC1
InChI	InChI=1S/C23H20Cl3FN2O4S/c24-16-3-1-2-4-19(16)34(31,32)14-9-15(22(30)29-23(12-28)7-8-23)18(10-14)33-11-13-5-6-17(25)21(27)20(13)26/h1-6,14-15,18H,7-11H2,(H,29,30)/t14-,15-,18-/m1/s1
InChIKey	FJGGRILCIAGGPQ-IIDMSEBBSA-N
XLogP	5.10
TPSA	96.26 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide?

The IUPAC name of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide (CID 66918826) is (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide.

What is the SMILES notation for (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide?

The canonical SMILES for (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OCc2ccc(Cl)c(F)c2Cl)CC1.

What is the InChIKey of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide?

The InChIKey is FJGGRILCIAGGPQ-IIDMSEBBSA-N. The full InChI is InChI=1S/C23H20Cl3FN2O4S/c24-16-3-1-2-4-19(16)34(31,32)14-9-15(22(30)29-23(12-28)7-8-23)18(10-14)33-11-13-5-6-17(25)21(27)20(13)26/h1-6,14-15,18H,7-11H2,(H,29,30)/t14-,15-,18-/m1/s1.

What are the key properties of (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide?

(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-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 (1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(2,4-dichloro-3-fluorophenyl)methoxy]cyclopentane-1-carboxamide is sourced from PubChem (CID 66918826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).