2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C22H22N6O3S2 — CID 25048885

IUPAC2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1
InChIInChI=1S/C22H22N6O3S2/c1-2-3-5-17-7-6-16(14-23)21(27-17)32-15-20(29)26-18-8-10-19(11-9-18)33(30,31)28-22-24-12-4-13-25-22/h4,6-13H,2-3,5,15H2,1H3,(H,26,29)(H,24,25,28)
InChIKeyZQULKGUMAMRBFH-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.62
Rot. Bonds10

About 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 25048885) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID25048885
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC Name2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1
InChIInChI=1S/C22H22N6O3S2/c1-2-3-5-17-7-6-16(14-23)21(27-17)32-15-20(29)26-18-8-10-19(11-9-18)33(30,31)28-22-24-12-4-13-25-22/h4,6-13H,2-3,5,15H2,1H3,(H,26,29)(H,24,25,28)
InChIKeyZQULKGUMAMRBFH-UHFFFAOYSA-N
XLogP3.62
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25038387
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25049160
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25049065
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 848027
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25048892
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25036382
2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid
CID 23745764
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 25043654
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25048887
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 25045368
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25045521

Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 25048885) is 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is CCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1.
What is the InChIKey of 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is ZQULKGUMAMRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-2-3-5-17-7-6-16(14-23)21(27-17)32-15-20(29)26-18-8-10-19(11-9-18)33(30,31)28-22-24-12-4-13-25-22/h4,6-13H,2-3,5,15H2,1H3,(H,26,29)(H,24,25,28).
What are the key properties of 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 482.59 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25048885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).