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

C17H25BrN2O2S — CID 118308433

IUPAC1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C17H25BrN2O2S/c1-14-6-10-19(11-7-14)16-8-12-20(13-9-16)23(21,22)17-4-2-15(18)3-5-17/h2-5,14,16H,6-13H2,1H3
InChIKeyAYARKJJHYRGEED-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.33
Rot. Bonds3

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

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 118308433) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID118308433
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC Name1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C17H25BrN2O2S/c1-14-6-10-19(11-7-14)16-8-12-20(13-9-16)23(21,22)17-4-2-15(18)3-5-17/h2-5,14,16H,6-13H2,1H3
InChIKeyAYARKJJHYRGEED-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-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 118308433) is 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is CC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is AYARKJJHYRGEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-14-6-10-19(11-7-14)16-8-12-20(13-9-16)23(21,22)17-4-2-15(18)3-5-17/h2-5,14,16H,6-13H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-(4-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-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 118308433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).