2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide

C27H23N5O3S2 — CID 25038425

IUPAC2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(-c2ccc(C#N)c(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1
InChIInChI=1S/C27H23N5O3S2/c1-18-6-8-20(9-7-18)24-15-10-21(17-28)27(31-24)36-19(2)26(33)30-22-11-13-23(14-12-22)37(34,35)32-25-5-3-4-16-29-25/h3-16,19H,1-2H3,(H,29,32)(H,30,33)
InChIKeyIRQSFFLXTMOYRF-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.24
Rot. Bonds8

About 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide

2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25038425) has the molecular formula C27H23N5O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
PubChem CID25038425
Molecular FormulaC27H23N5O3S2
Molecular Weight529.65 g/mol
Exact Mass529.12
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(-c2ccc(C#N)c(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1
InChIInChI=1S/C27H23N5O3S2/c1-18-6-8-20(9-7-18)24-15-10-21(17-28)27(31-24)36-19(2)26(33)30-22-11-13-23(14-12-22)37(34,35)32-25-5-3-4-16-29-25/h3-16,19H,1-2H3,(H,29,32)(H,30,33)
InChIKeyIRQSFFLXTMOYRF-UHFFFAOYSA-N
XLogP5.24
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25049539
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922
N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 25038433
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25045818
(2R)-2-phenylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 92674258
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25049160
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25037088
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 23743382
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25038009
2-chloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 71300028
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 25037068
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25034800

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide (CID 25038425) is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide is Cc1ccc(-c2ccc(C#N)c(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is IRQSFFLXTMOYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S2/c1-18-6-8-20(9-7-18)24-15-10-21(17-28)27(31-24)36-19(2)26(33)30-22-11-13-23(14-12-22)37(34,35)32-25-5-3-4-16-29-25/h3-16,19H,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 529.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25038425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).