3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

C21H19ClN2OS — CID 46674179

IUPAC3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1ccccc1Cl)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2OS/c22-20-6-2-1-5-17(20)7-12-21(25)24-18-8-10-19(11-9-18)26-15-16-4-3-13-23-14-16/h1-6,8-11,13-14H,7,12,15H2,(H,24,25)
InChIKeyPLQRJDLOGPVQFV-UHFFFAOYSA-N
MW382.92 g/mol
LogP5.60
Rot. Bonds7

About 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (PubChem CID 46674179) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
PubChem CID46674179
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1ccccc1Cl)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2OS/c22-20-6-2-1-5-17(20)7-12-21(25)24-18-8-10-19(11-9-18)26-15-16-4-3-13-23-14-16/h1-6,8-11,13-14H,7,12,15H2,(H,24,25)
InChIKeyPLQRJDLOGPVQFV-UHFFFAOYSA-N
XLogP5.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1s,2s)-N-[4-(Phenylsulfonyl)phenyl]-2-(Pyridin-3-Yl)cyclopropanecarboxamide
CID 71720911
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CID 951606
N-(3-chloro-2-pyridinyl)-2-phenyl-2-(phenylsulfanyl)acetamide
CID 3915320
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
CID 4170622
N-(4-chlorophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10450827
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(2-methylpropylsulfanyl)benzamide
CID 18378796
2-[7-(4-Chloro-phenylsulfanyl)-heptylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470390
N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
CID 44626324
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
N-(4-(2-chlorobenzylsulfonyl)phenyl)picolinamide
CID 49865452
1-[4-(4-Chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610923
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(4-fluorophenyl)sulfanylbenzamide
CID 70694584

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (CID 46674179) is 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is O=C(CCc1ccccc1Cl)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The InChIKey is PLQRJDLOGPVQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c22-20-6-2-1-5-17(20)7-12-21(25)24-18-8-10-19(11-9-18)26-15-16-4-3-13-23-14-16/h1-6,8-11,13-14H,7,12,15H2,(H,24,25).
What are the key properties of 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide has a molecular weight of 382.92 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 46674179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).