1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine

C19H28F3NO2S — CID 21048843

IUPAC1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
SMILESCc1ccccc1S(=O)(=O)C(C)(C)CCCN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H28F3NO2S/c1-15-7-4-5-8-17(15)26(24,25)18(2,3)11-6-12-23-13-9-16(10-14-23)19(20,21)22/h4-5,7-8,16H,6,9-14H2,1-3H3
InChIKeyHOQCBFOTLTYSNL-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine

1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine (PubChem CID 21048843) has the molecular formula C19H28F3NO2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
PubChem CID21048843
Molecular FormulaC19H28F3NO2S
Molecular Weight391.50 g/mol
Exact Mass391.18
IUPAC Name1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine
SMILESCc1ccccc1S(=O)(=O)C(C)(C)CCCN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H28F3NO2S/c1-15-7-4-5-8-17(15)26(24,25)18(2,3)11-6-12-23-13-9-16(10-14-23)19(20,21)22/h4-5,7-8,16H,6,9-14H2,1-3H3
InChIKeyHOQCBFOTLTYSNL-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine (CID 21048843) is 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine is Cc1ccccc1S(=O)(=O)C(C)(C)CCCN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
The InChIKey is HOQCBFOTLTYSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO2S/c1-15-7-4-5-8-17(15)26(24,25)18(2,3)11-6-12-23-13-9-16(10-14-23)19(20,21)22/h4-5,7-8,16H,6,9-14H2,1-3H3.
What are the key properties of 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine?
1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine has a molecular weight of 391.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-(2-methylphenyl)sulfonylpentyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 21048843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).