2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide

C15H21ClN2OS — CID 177152436

IUPAC2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide
SMILESCc1ccc(SN2CCC(CNC(=O)CCl)CC2)cc1
InChIInChI=1S/C15H21ClN2OS/c1-12-2-4-14(5-3-12)20-18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19)
InChIKeyDYPOSPMYFFMROB-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.07
Rot. Bonds5

About 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide

2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide (PubChem CID 177152436) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide
PubChem CID177152436
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide
SMILESCc1ccc(SN2CCC(CNC(=O)CCl)CC2)cc1
InChIInChI=1S/C15H21ClN2OS/c1-12-2-4-14(5-3-12)20-18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19)
InChIKeyDYPOSPMYFFMROB-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide (CID 177152436) is 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide is Cc1ccc(SN2CCC(CNC(=O)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide?
The InChIKey is DYPOSPMYFFMROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-12-2-4-14(5-3-12)20-18-8-6-13(7-9-18)11-17-15(19)10-16/h2-5,13H,6-11H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide?
2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide has a molecular weight of 312.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 177152436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).