1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine

C17H25BrN2O2S — CID 118308357

IUPAC1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C17H25BrN2O2S/c1-14-5-9-19(10-6-14)16-7-11-20(12-8-16)23(21,22)17-4-2-3-15(18)13-17/h2-4,13-14,16H,5-12H2,1H3
InChIKeyFGLVIJVCDJTAPG-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.33
Rot. Bonds3

About 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 118308357) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID118308357
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C17H25BrN2O2S/c1-14-5-9-19(10-6-14)16-7-11-20(12-8-16)23(21,22)17-4-2-3-15(18)13-17/h2-4,13-14,16H,5-12H2,1H3
InChIKeyFGLVIJVCDJTAPG-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 118308357) is 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is CC1CCN(C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1.
What is the InChIKey of 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is FGLVIJVCDJTAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-14-5-9-19(10-6-14)16-7-11-20(12-8-16)23(21,22)17-4-2-3-15(18)13-17/h2-4,13-14,16H,5-12H2,1H3.
What are the key properties of 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 401.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 118308357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).