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

C22H20ClN3O4S — CID 59543757

IUPAC(2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H20ClN3O4S/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/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1
InChIKeyMVVWHFANGJCLOH-AEFFLSMTSA-N
MW457.94 g/mol
LogP2.57
Rot. Bonds5

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

(2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543757) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543757
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name(2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H20ClN3O4S/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/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1
InChIKeyMVVWHFANGJCLOH-AEFFLSMTSA-N
XLogP2.57
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(((2S)-1-((3R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-(methylsulfonyl)benzamide
CID 42608447
(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-(methylsulfonyl)benzamide
CID 45269971
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 46945615
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 51031171
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 51031601
(2S,4R)-4-benzenesulfonyl-1-benzoyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543520
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 118476830
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(2-fluoro-4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 51031602
N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 6510340
2-(2-cyanophenyl)sulfanyl-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 16257909
N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 18381770

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543757) is (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)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)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is MVVWHFANGJCLOH-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/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/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzoyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).