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

C21H16ClN3OS — CID 23917223

IUPACN-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
SMILESN#Cc1ccc(-c2ccccc2)nc1SCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3OS/c22-17-7-9-18(10-8-17)24-20(26)12-13-27-21-16(14-23)6-11-19(25-21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,26)
InChIKeyPTRSIZPLYBKFQH-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.39
Rot. Bonds6

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

N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 23917223) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID23917223
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC NameN-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
SMILESN#Cc1ccc(-c2ccccc2)nc1SCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3OS/c22-17-7-9-18(10-8-17)24-20(26)12-13-27-21-16(14-23)6-11-19(25-21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,26)
InChIKeyPTRSIZPLYBKFQH-UHFFFAOYSA-N
XLogP5.39
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23833035
N-(4-bromophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23945159
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 5058447
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25045521
3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25047429
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide (CID 23917223) is N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide is N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is PTRSIZPLYBKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-17-7-9-18(10-8-17)24-20(26)12-13-27-21-16(14-23)6-11-19(25-21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide?
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 393.90 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 23917223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).