2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide

C15H21ClN2OS — CID 107036335

IUPAC2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide
SMILESCN1CCC(CCNC(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C15H21ClN2OS/c1-18-8-5-11(6-9-18)4-7-17-15(19)13-10-12(20)2-3-14(13)16/h2-3,10-11,20H,4-9H2,1H3,(H,17,19)
InChIKeyZDUDOMZCAWLSSU-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide

2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide (PubChem CID 107036335) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide
PubChem CID107036335
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide
SMILESCN1CCC(CCNC(=O)c2cc(S)ccc2Cl)CC1
InChIInChI=1S/C15H21ClN2OS/c1-18-8-5-11(6-9-18)4-7-17-15(19)13-10-12(20)2-3-14(13)16/h2-3,10-11,20H,4-9H2,1H3,(H,17,19)
InChIKeyZDUDOMZCAWLSSU-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.09
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

2,4-diamino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514867
2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
4-fluoro-2-hydroxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 103829910
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
3-amino-4,5-dichloro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514817
2-amino-5-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514864
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
CID 107027247
2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99970994
2-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99972490
4-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119865905
5-bromo-2-chloro-N-(2-cycloheptylethyl)benzamide
CID 100537060
3,4,5-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115610737

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide (CID 107036335) is 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide is CN1CCC(CCNC(=O)c2cc(S)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide?
The InChIKey is ZDUDOMZCAWLSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-18-8-5-11(6-9-18)4-7-17-15(19)13-10-12(20)2-3-14(13)16/h2-3,10-11,20H,4-9H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide?
2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide has a molecular weight of 312.87 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107036335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).