1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine

C13H15ClF3NO2S — CID 2939459

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO2S/c1-9-4-2-3-7-18(9)21(19,20)10-5-6-12(14)11(8-10)13(15,16)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyOLSMKBRLRQKSSI-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.92
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine (PubChem CID 2939459) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine
PubChem CID2939459
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO2S/c1-9-4-2-3-7-18(9)21(19,20)10-5-6-12(14)11(8-10)13(15,16)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyOLSMKBRLRQKSSI-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine (CID 2939459) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine is CC1CCCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine?
The InChIKey is OLSMKBRLRQKSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c1-9-4-2-3-7-18(9)21(19,20)10-5-6-12(14)11(8-10)13(15,16)17/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine has a molecular weight of 341.78 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperidine is sourced from PubChem (CID 2939459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).