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

C23H27ClN4O5S — CID 71711297

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCOCC3)CC2)CC1
InChIInChI=1S/C23H27ClN4O5S/c24-17-3-1-2-4-19(17)34(31,32)16-13-18(20(29)26-22(15-25)5-6-22)28(14-16)21(30)23(7-8-23)27-9-11-33-12-10-27/h1-4,16,18H,5-14H2,(H,26,29)/t16-,18+/m1/s1
InChIKeyUQJUYVACCFABTK-AEFFLSMTSA-N
MW507.01 g/mol
LogP1.12
Rot. Bonds6

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

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 71711297) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID71711297
Molecular FormulaC23H27ClN4O5S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCOCC3)CC2)CC1
InChIInChI=1S/C23H27ClN4O5S/c24-17-3-1-2-4-19(17)34(31,32)16-13-18(20(29)26-22(15-25)5-6-22)28(14-16)21(30)23(7-8-23)27-9-11-33-12-10-27/h1-4,16,18H,5-14H2,(H,26,29)/t16-,18+/m1/s1
InChIKeyUQJUYVACCFABTK-AEFFLSMTSA-N
XLogP1.12
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-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)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 71711297) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(N3CCOCC3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UQJUYVACCFABTK-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c24-17-3-1-2-4-19(17)34(31,32)16-13-18(20(29)26-22(15-25)5-6-22)28(14-16)21(30)23(7-8-23)27-9-11-33-12-10-27/h1-4,16,18H,5-14H2,(H,26,29)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 507.01 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-morpholin-4-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).