2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide

C14H13ClN2OS — CID 107022770

IUPAC2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide
SMILESCC(NC(=O)c1cc(S)ccc1Cl)c1ccncc1
InChIInChI=1S/C14H13ClN2OS/c1-9(10-4-6-16-7-5-10)17-14(18)12-8-11(19)2-3-13(12)15/h2-9,19H,1H3,(H,17,18)
InChIKeyASUVYOVQSWCMCJ-UHFFFAOYSA-N
MW292.79 g/mol
LogP3.51
Rot. Bonds3

About 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide

2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide (PubChem CID 107022770) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide
PubChem CID107022770
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide
SMILESCC(NC(=O)c1cc(S)ccc1Cl)c1ccncc1
InChIInChI=1S/C14H13ClN2OS/c1-9(10-4-6-16-7-5-10)17-14(18)12-8-11(19)2-3-13(12)15/h2-9,19H,1H3,(H,17,18)
InChIKeyASUVYOVQSWCMCJ-UHFFFAOYSA-N
XLogP3.51
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4,5-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 2970246
2-chloro-5-sulfanyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107030816
4-chloro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585280
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2,4-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 43006008
7-chloro-8-methyl-2-pyridin-4-yl-N-[(1S)-1-pyridin-4-ylethyl]quinoline-4-carboxamide
CID 1261502
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
2-chloro-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-sulfanylbenzamide
CID 107034319
4-propan-2-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 17330741
2-fluoro-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 40585288
2,3-dihydroxy-N-(1-pyridin-4-ylethyl)benzamide
CID 114343947
2-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 62511341

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide (CID 107022770) is 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide is CC(NC(=O)c1cc(S)ccc1Cl)c1ccncc1.
What is the InChIKey of 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide?
The InChIKey is ASUVYOVQSWCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9(10-4-6-16-7-5-10)17-14(18)12-8-11(19)2-3-13(12)15/h2-9,19H,1H3,(H,17,18).
What are the key properties of 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide?
2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide has a molecular weight of 292.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-pyridin-4-ylethyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107022770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).