1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine

C18H26F3NO2S — CID 21048822

IUPAC1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine
SMILESCC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26F3NO2S/c1-17(2,25(23,24)16-9-4-3-5-10-16)11-7-13-22-12-6-8-15(14-22)18(19,20)21/h3-5,9-10,15H,6-8,11-14H2,1-2H3
InChIKeyDPCAHAOUMBAXKR-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine

1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine (PubChem CID 21048822) has the molecular formula C18H26F3NO2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine
PubChem CID21048822
Molecular FormulaC18H26F3NO2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Name1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine
SMILESCC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26F3NO2S/c1-17(2,25(23,24)16-9-4-3-5-10-16)11-7-13-22-12-6-8-15(14-22)18(19,20)21/h3-5,9-10,15H,6-8,11-14H2,1-2H3
InChIKeyDPCAHAOUMBAXKR-UHFFFAOYSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine (CID 21048822) is 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine is CC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine?
The InChIKey is DPCAHAOUMBAXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO2S/c1-17(2,25(23,24)16-9-4-3-5-10-16)11-7-13-22-12-6-8-15(14-22)18(19,20)21/h3-5,9-10,15H,6-8,11-14H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine?
1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine has a molecular weight of 377.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 21048822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).