4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide

C16H17ClN2OS — CID 63309430

IUPAC4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
SMILESO=C(CCCCl)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C16H17ClN2OS/c17-9-1-4-16(20)19-14-5-7-15(8-6-14)21-12-13-3-2-10-18-11-13/h2-3,5-8,10-11H,1,4,9,12H2,(H,19,20)
InChIKeyRVCQCSMOMRGQKH-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.33
Rot. Bonds7

About 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide

4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide (PubChem CID 63309430) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
PubChem CID63309430
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
SMILESO=C(CCCCl)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C16H17ClN2OS/c17-9-1-4-16(20)19-14-5-7-15(8-6-14)21-12-13-3-2-10-18-11-13/h2-3,5-8,10-11H,1,4,9,12H2,(H,19,20)
InChIKeyRVCQCSMOMRGQKH-UHFFFAOYSA-N
XLogP4.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.33
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

3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542410
2-propylsulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 60572265
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
3-(3,4-dimethoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 34425823
2-(1,3-dioxoisoindol-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 34425182
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
The IUPAC name of 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide (CID 63309430) is 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide is O=C(CCCCl)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
The InChIKey is RVCQCSMOMRGQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-9-1-4-16(20)19-14-5-7-15(8-6-14)21-12-13-3-2-10-18-11-13/h2-3,5-8,10-11H,1,4,9,12H2,(H,19,20).
What are the key properties of 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide has a molecular weight of 320.85 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 63309430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).