4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine

C14H21NO4S2 — CID 58694773

IUPAC4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine
SMILESCS(=O)(=O)c1ccc(CS(=O)(=O)CC2CCNCC2)cc1
InChIInChI=1S/C14H21NO4S2/c1-20(16,17)14-4-2-12(3-5-14)10-21(18,19)11-13-6-8-15-9-7-13/h2-5,13,15H,6-11H2,1H3
InChIKeyBFKHHNOLYQQBHP-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.00
Rot. Bonds5

About 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine

4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine (PubChem CID 58694773) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine.

Molecular Properties

Compound Name4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine
PubChem CID58694773
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine
SMILESCS(=O)(=O)c1ccc(CS(=O)(=O)CC2CCNCC2)cc1
InChIInChI=1S/C14H21NO4S2/c1-20(16,17)14-4-2-12(3-5-14)10-21(18,19)11-13-6-8-15-9-7-13/h2-5,13,15H,6-11H2,1H3
InChIKeyBFKHHNOLYQQBHP-UHFFFAOYSA-N
XLogP1.00
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine?
The IUPAC name of 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine (CID 58694773) is 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine.
What is the SMILES notation for 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine?
The canonical SMILES for 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine is CS(=O)(=O)c1ccc(CS(=O)(=O)CC2CCNCC2)cc1.
What is the InChIKey of 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine?
The InChIKey is BFKHHNOLYQQBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-20(16,17)14-4-2-12(3-5-14)10-21(18,19)11-13-6-8-15-9-7-13/h2-5,13,15H,6-11H2,1H3.
What are the key properties of 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine?
4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine has a molecular weight of 331.46 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylphenyl)methylsulfonylmethyl]piperidine is sourced from PubChem (CID 58694773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).