(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

C25H22ClN3O5S2 — CID 59543839

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H22ClN3O5S2/c26-21-7-3-4-8-23(21)35(31,32)20-14-22(24(30)28-25(16-27)11-12-25)29(15-20)36(33,34)19-10-9-17-5-1-2-6-18(17)13-19/h1-10,13,20,22H,11-12,14-15H2,(H,28,30)/t20-,22+/m1/s1
InChIKeyUCRKBUCWUKGLCR-IRLDBZIGSA-N
MW544.05 g/mol
LogP3.27
Rot. Bonds6

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 59543839) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID59543839
Molecular FormulaC25H22ClN3O5S2
Molecular Weight544.05 g/mol
Exact Mass543.07
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H22ClN3O5S2/c26-21-7-3-4-8-23(21)35(31,32)20-14-22(24(30)28-25(16-27)11-12-25)29(15-20)36(33,34)19-10-9-17-5-1-2-6-18(17)13-19/h1-10,13,20,22H,11-12,14-15H2,(H,28,30)/t20-,22+/m1/s1
InChIKeyUCRKBUCWUKGLCR-IRLDBZIGSA-N
XLogP3.27
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide
CID 59543832
(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46944820
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123552236
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
CID 66772141
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543474
2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid
CID 121281660
(2S,4R)-N-(1-cyanocyclopropyl)-1-formyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543583

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 59543839) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is UCRKBUCWUKGLCR-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c26-21-7-3-4-8-23(21)35(31,32)20-14-22(24(30)28-25(16-27)11-12-25)29(15-20)36(33,34)19-10-9-17-5-1-2-6-18(17)13-19/h1-10,13,20,22H,11-12,14-15H2,(H,28,30)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).