2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide

C21H19N5O3S2 — CID 25045368

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1
InChIInChI=1S/C21H19N5O3S2/c1-14-11-15(2)24-21(18(14)12-22)30-13-20(27)25-16-6-8-17(9-7-16)31(28,29)26-19-5-3-4-10-23-19/h3-11H,13H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyYWTOQUDZJFUCJB-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.50
Rot. Bonds7

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 25045368) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID25045368
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
SMILESCc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1
InChIInChI=1S/C21H19N5O3S2/c1-14-11-15(2)24-21(18(14)12-22)30-13-20(27)25-16-6-8-17(9-7-16)31(28,29)26-19-5-3-4-10-23-19/h3-11H,13H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyYWTOQUDZJFUCJB-UHFFFAOYSA-N
XLogP3.50
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)sulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 19204350
2-phenylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 21232687
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25045791
N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 725106
2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 10928761
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25049160
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25037062

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide (CID 25045368) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is YWTOQUDZJFUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-14-11-15(2)24-21(18(14)12-22)30-13-20(27)25-16-6-8-17(9-7-16)31(28,29)26-19-5-3-4-10-23-19/h3-11H,13H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25045368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).