4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine

C13H16F3NO5S2 — CID 71805728

IUPAC4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NO5S2/c1-23(18,19)11-6-8-17(9-7-11)24(20,21)12-4-2-10(3-5-12)22-13(14,15)16/h2-5,11H,6-9H2,1H3
InChIKeyMPSVXZYCDAVMQZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.78
Rot. Bonds4

About 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine

4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (PubChem CID 71805728) has the molecular formula C13H16F3NO5S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
PubChem CID71805728
Molecular FormulaC13H16F3NO5S2
Molecular Weight387.40 g/mol
Exact Mass387.04
IUPAC Name4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NO5S2/c1-23(18,19)11-6-8-17(9-7-11)24(20,21)12-4-2-10(3-5-12)22-13(14,15)16/h2-5,11H,6-9H2,1H3
InChIKeyMPSVXZYCDAVMQZ-UHFFFAOYSA-N
XLogP1.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine (CID 71805728) is 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
The InChIKey is MPSVXZYCDAVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5S2/c1-23(18,19)11-6-8-17(9-7-11)24(20,21)12-4-2-10(3-5-12)22-13(14,15)16/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine?
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine has a molecular weight of 387.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 71805728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).