3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide

C21H15Cl2N3OS — CID 23833035

IUPAC3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
SMILESN#Cc1ccc(-c2ccccc2)nc1SCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3OS/c22-17-8-7-16(12-18(17)23)25-20(27)10-11-28-21-15(13-24)6-9-19(26-21)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,25,27)
InChIKeyXATFFFVBKBMGHD-UHFFFAOYSA-N
MW428.34 g/mol
LogP6.05
Rot. Bonds6

About 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide

3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide (PubChem CID 23833035) has the molecular formula C21H15Cl2N3OS and a molecular weight of 428.34 g/mol. Its IUPAC name is 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
PubChem CID23833035
Molecular FormulaC21H15Cl2N3OS
Molecular Weight428.34 g/mol
Exact Mass427.03
IUPAC Name3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
SMILESN#Cc1ccc(-c2ccccc2)nc1SCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3OS/c22-17-8-7-16(12-18(17)23)25-20(27)10-11-28-21-15(13-24)6-9-19(26-21)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,25,27)
InChIKeyXATFFFVBKBMGHD-UHFFFAOYSA-N
XLogP6.05
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
N-(4-bromophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23945159
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 5058447
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23804381
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25045521
N-(3,4-dichlorophenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304958
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
The IUPAC name of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide (CID 23833035) is 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide is N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
The InChIKey is XATFFFVBKBMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3OS/c22-17-8-7-16(12-18(17)23)25-20(27)10-11-28-21-15(13-24)6-9-19(26-21)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,25,27).
What are the key properties of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide?
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide has a molecular weight of 428.34 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 23833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).