K5N

2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide

Created:	2019-04-26
Last modified:	2019-08-07

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1 entries where K5N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	17

2D diagram of K5N

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Chemical Component Summary
Name	2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
Formula	C₂₁ H₂₂ N₄ O₄ S
Molecular Weight	426.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3
Canonical SMILES	CACTVS	3.385	C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3
InChI	InChI	1.03	InChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
InChIKey	InChI	1.03	MRQUJSLINQBOAA-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	138756830

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.