1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C15H18BrF3N2O2S — CID 164863923

IUPAC1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCN=S(=O)(c1ccc(Br)cc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O2S/c1-2-20-24(23,12-5-3-11(16)4-6-12)13-7-9-21(10-8-13)14(22)15(17,18)19/h3-6,13H,2,7-10H2,1H3
InChIKeyYXXSJWJDQLKPSL-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.85
Rot. Bonds3

About 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 164863923) has the molecular formula C15H18BrF3N2O2S and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID164863923
Molecular FormulaC15H18BrF3N2O2S
Molecular Weight427.29 g/mol
Exact Mass426.02
IUPAC Name1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCN=S(=O)(c1ccc(Br)cc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O2S/c1-2-20-24(23,12-5-3-11(16)4-6-12)13-7-9-21(10-8-13)14(22)15(17,18)19/h3-6,13H,2,7-10H2,1H3
InChIKeyYXXSJWJDQLKPSL-UHFFFAOYSA-N
XLogP3.85
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 164863923) is 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CCN=S(=O)(c1ccc(Br)cc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YXXSJWJDQLKPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O2S/c1-2-20-24(23,12-5-3-11(16)4-6-12)13-7-9-21(10-8-13)14(22)15(17,18)19/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 427.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[S-(4-bromophenyl)-N-ethylsulfonimidoyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164863923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).