2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone

C15H20ClNO3S2 — CID 2819369

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C15H20ClNO3S2/c16-13-4-6-14(7-5-13)22(19,20)11-10-21-12-15(18)17-8-2-1-3-9-17/h4-7H,1-3,8-12H2
InChIKeyFHAHVWJDKJSSBI-UHFFFAOYSA-N
MW361.92 g/mol
LogP2.86
Rot. Bonds6

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2819369) has the molecular formula C15H20ClNO3S2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID2819369
Molecular FormulaC15H20ClNO3S2
Molecular Weight361.92 g/mol
Exact Mass361.06
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C15H20ClNO3S2/c16-13-4-6-14(7-5-13)22(19,20)11-10-21-12-15(18)17-8-2-1-3-9-17/h4-7H,1-3,8-12H2
InChIKeyFHAHVWJDKJSSBI-UHFFFAOYSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone (CID 2819369) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone is O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is FHAHVWJDKJSSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S2/c16-13-4-6-14(7-5-13)22(19,20)11-10-21-12-15(18)17-8-2-1-3-9-17/h4-7H,1-3,8-12H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 361.92 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2819369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).