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

C17H18ClN3O4S — CID 46947220

IUPAC(2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1
InChIKeyTVMZJVODJJLVJA-OCCSQVGLSA-N
MW395.87 g/mol
LogP1.28
Rot. Bonds4

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

(2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 46947220) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID46947220
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name(2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1
InChIKeyTVMZJVODJJLVJA-OCCSQVGLSA-N
XLogP1.28
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-thiomorpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71664742
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711168
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711296
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-morpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711297
(2S,4R)-1-[1-(azepan-1-yl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71711298
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711299
(2S,4R)-4-(2-chloro-4-fluorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711358
(2S,4R)-4-(3-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711359
(2S,4R)-4-(4-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711417
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 71711903
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 71711906

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 46947220) is (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is TVMZJVODJJLVJA-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46947220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).