1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine

C22H28ClNOS — CID 164906162

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine
SMILESCS(=O)c1ccc(CCC2CCCN(CCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H28ClNOS/c1-26(25)22-11-9-18(10-12-22)7-8-20-5-3-14-24(17-20)15-13-19-4-2-6-21(23)16-19/h2,4,6,9-12,16,20H,3,5,7-8,13-15,17H2,1H3
InChIKeySANUCIQJXOCIAI-UHFFFAOYSA-N
MW389.99 g/mol
LogP4.96
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine

1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine (PubChem CID 164906162) has the molecular formula C22H28ClNOS and a molecular weight of 389.99 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine
PubChem CID164906162
Molecular FormulaC22H28ClNOS
Molecular Weight389.99 g/mol
Exact Mass389.16
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine
SMILESCS(=O)c1ccc(CCC2CCCN(CCc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H28ClNOS/c1-26(25)22-11-9-18(10-12-22)7-8-20-5-3-14-24(17-20)15-13-19-4-2-6-21(23)16-19/h2,4,6,9-12,16,20H,3,5,7-8,13-15,17H2,1H3
InChIKeySANUCIQJXOCIAI-UHFFFAOYSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.99
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine (CID 164906162) is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine is CS(=O)c1ccc(CCC2CCCN(CCc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine?
The InChIKey is SANUCIQJXOCIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNOS/c1-26(25)22-11-9-18(10-12-22)7-8-20-5-3-14-24(17-20)15-13-19-4-2-6-21(23)16-19/h2,4,6,9-12,16,20H,3,5,7-8,13-15,17H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine?
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine has a molecular weight of 389.99 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-methylsulfinylphenyl)ethyl]piperidine is sourced from PubChem (CID 164906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).