1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone

C22H26F3N3O3S — CID 55543878

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
SMILESCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O3S/c1-26(15-19-9-5-6-10-20(19)22(23,24)25)16-21(29)27-11-13-28(14-12-27)32(30,31)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
InChIKeyRBAACABAOPVPCH-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.81
Rot. Bonds7

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone (PubChem CID 55543878) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
PubChem CID55543878
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
SMILESCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H26F3N3O3S/c1-26(15-19-9-5-6-10-20(19)22(23,24)25)16-21(29)27-11-13-28(14-12-27)32(30,31)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
InChIKeyRBAACABAOPVPCH-UHFFFAOYSA-N
XLogP2.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone (CID 55543878) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone is CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone?
The InChIKey is RBAACABAOPVPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-26(15-19-9-5-6-10-20(19)22(23,24)25)16-21(29)27-11-13-28(14-12-27)32(30,31)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone has a molecular weight of 469.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone is sourced from PubChem (CID 55543878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).