1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid

C20H21FN2O7S — CID 171154799

IUPAC1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H19FN2O3S.C2H2O4/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)18(22)14-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6)
InChIKeyLRGZNHWPZCVTIO-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.06
Rot. Bonds4

About 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 171154799) has the molecular formula C20H21FN2O7S and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID171154799
Molecular FormulaC20H21FN2O7S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H19FN2O3S.C2H2O4/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)18(22)14-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6)
InChIKeyLRGZNHWPZCVTIO-UHFFFAOYSA-N
XLogP1.06
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678771
2-(4-fluorophenyl)-1-[4-(2-methylsulfonylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55682064
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid (CID 171154799) is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid is O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is LRGZNHWPZCVTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S.C2H2O4/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)18(22)14-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 452.46 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 171154799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).