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

C24H29ClN4O4S — CID 71711359

IUPAC(2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(Cl)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C24H29ClN4O4S/c25-17-5-4-6-18(13-17)34(32,33)19-14-20(21(30)27-23(16-26)7-8-23)29(15-19)22(31)24(9-10-24)28-11-2-1-3-12-28/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,27,30)/t19-,20+/m1/s1
InChIKeyVECDKTXRKABUJQ-UXHICEINSA-N
MW505.04 g/mol
LogP2.27
Rot. Bonds6

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

(2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 71711359) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID71711359
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC Name(2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(Cl)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C24H29ClN4O4S/c25-17-5-4-6-18(13-17)34(32,33)19-14-20(21(30)27-23(16-26)7-8-23)29(15-19)22(31)24(9-10-24)28-11-2-1-3-12-28/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,27,30)/t19-,20+/m1/s1
InChIKeyVECDKTXRKABUJQ-UXHICEINSA-N
XLogP2.27
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-tosylpyrrolidine-2-carboxamide
CID 71711360
(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-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 71711359) is (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(Cl)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VECDKTXRKABUJQ-UXHICEINSA-N. The full InChI is InChI=1S/C24H29ClN4O4S/c25-17-5-4-6-18(13-17)34(32,33)19-14-20(21(30)27-23(16-26)7-8-23)29(15-19)22(31)24(9-10-24)28-11-2-1-3-12-28/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,27,30)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 505.04 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).