(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide

C18H17ClF3N3O4S — CID 46946025

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C18H17ClF3N3O4S/c19-12-3-1-2-4-14(12)30(28,29)11-7-13(16(27)24-17(10-23)5-6-17)25(9-11)15(26)8-18(20,21)22/h1-4,11,13H,5-9H2,(H,24,27)/t11-,13+/m1/s1
InChIKeyBTVHMZRBKPEUNR-YPMHNXCESA-N
MW463.87 g/mol
LogP2.21
Rot. Bonds5

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide (PubChem CID 46946025) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
PubChem CID46946025
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C18H17ClF3N3O4S/c19-12-3-1-2-4-14(12)30(28,29)11-7-13(16(27)24-17(10-23)5-6-17)25(9-11)15(26)8-18(20,21)22/h1-4,11,13H,5-9H2,(H,24,27)/t11-,13+/m1/s1
InChIKeyBTVHMZRBKPEUNR-YPMHNXCESA-N
XLogP2.21
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-acetyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947220
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide (CID 46946025) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)CC(F)(F)F)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is BTVHMZRBKPEUNR-YPMHNXCESA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c19-12-3-1-2-4-14(12)30(28,29)11-7-13(16(27)24-17(10-23)5-6-17)25(9-11)15(26)8-18(20,21)22/h1-4,11,13H,5-9H2,(H,24,27)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 2.21, 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-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46946025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).