1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone

C21H26FN3O3S — CID 55864248

IUPAC1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone
SMILESCc1ccc(C)c(N(C)CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-7-8-17(2)20(13-16)23(3)15-21(26)24-9-11-25(12-10-24)29(27,28)19-6-4-5-18(22)14-19/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyNXPMSOSWHUYJAQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone (PubChem CID 55864248) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone
PubChem CID55864248
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone
SMILESCc1ccc(C)c(N(C)CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-7-8-17(2)20(13-16)23(3)15-21(26)24-9-11-25(12-10-24)29(27,28)19-6-4-5-18(22)14-19/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyNXPMSOSWHUYJAQ-UHFFFAOYSA-N
XLogP2.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 9369355
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24664399
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
3-(4-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110421823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone (CID 55864248) is 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone is Cc1ccc(C)c(N(C)CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone?
The InChIKey is NXPMSOSWHUYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16-7-8-17(2)20(13-16)23(3)15-21(26)24-9-11-25(12-10-24)29(27,28)19-6-4-5-18(22)14-19/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone?
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone has a molecular weight of 419.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(N,2,5-trimethylanilino)ethanone is sourced from PubChem (CID 55864248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).