(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

C22H26ClN3O4S — CID 59543629

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1
InChIInChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1
InChIKeyWXMASBJALYNWOI-AEFFLSMTSA-N
MW463.99 g/mol
LogP2.84
Rot. Bonds5

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 59543629) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID59543629
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1
InChIInChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1
InChIKeyWXMASBJALYNWOI-AEFFLSMTSA-N
XLogP2.84
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (CID 59543629) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WXMASBJALYNWOI-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).