(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

C20H17ClFN3O4S — CID 59543606

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O4S/c21-16-3-1-2-4-18(16)30(28,29)15-11-17(19(26)24-10-9-23)25(12-15)20(27)13-5-7-14(22)8-6-13/h1-8,15,17H,10-12H2,(H,24,26)/t15-,17+/m1/s1
InChIKeyJWCJEIGEQZVGPA-WBVHZDCISA-N
MW449.89 g/mol
LogP2.18
Rot. Bonds5

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 59543606) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID59543606
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O4S/c21-16-3-1-2-4-18(16)30(28,29)15-11-17(19(26)24-10-9-23)25(12-15)20(27)13-5-7-14(22)8-6-13/h1-8,15,17H,10-12H2,(H,24,26)/t15-,17+/m1/s1
InChIKeyJWCJEIGEQZVGPA-WBVHZDCISA-N
XLogP2.18
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide
CID 90894543
4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 75246480
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
CID 59619469
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 59619297
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
(2R,4S)-4-(2-chlorophenyl)sulfonyl-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylic acid
CID 140580366
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
methyl 4-[(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carbonyl]benzoate
CID 87143037
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
(2S,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 57335048

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 59543606) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is JWCJEIGEQZVGPA-WBVHZDCISA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c21-16-3-1-2-4-18(16)30(28,29)15-11-17(19(26)24-10-9-23)25(12-15)20(27)13-5-7-14(22)8-6-13/h1-8,15,17H,10-12H2,(H,24,26)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 2.18, 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-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).