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

C16H17ClN2OS — CID 62727163

IUPAC3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESCC(CCl)C(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-12(9-17)16(20)19-14-4-6-15(7-5-14)21-11-13-3-2-8-18-10-13/h2-8,10,12H,9,11H2,1H3,(H,19,20)
InChIKeyCATRGCZHXSBOOJ-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.19
Rot. Bonds6

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

3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (PubChem CID 62727163) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
PubChem CID62727163
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESCC(CCl)C(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C16H17ClN2OS/c1-12(9-17)16(20)19-14-4-6-15(7-5-14)21-11-13-3-2-8-18-10-13/h2-8,10,12H,9,11H2,1H3,(H,19,20)
InChIKeyCATRGCZHXSBOOJ-UHFFFAOYSA-N
XLogP4.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
(2S)-N-(4-benzylsulfanylphenyl)-2-(pyridin-3-ylmethyl)butanamide
CID 167600345
2-(4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 46668908
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
2-(2-bromo-4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 55773051
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
2-propylsulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 60572265
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (CID 62727163) is 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is CC(CCl)C(=O)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The InChIKey is CATRGCZHXSBOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-12(9-17)16(20)19-14-4-6-15(7-5-14)21-11-13-3-2-8-18-10-13/h2-8,10,12H,9,11H2,1H3,(H,19,20).
What are the key properties of 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide has a molecular weight of 320.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 62727163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).