(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid

C15H19FN2O7S — CID 171154784

IUPAC(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H17FN2O3S.C2H2O4/c1-2-20(18,19)16-9-7-15(8-10-16)13(17)11-3-5-12(14)6-4-11;3-1(4)2(5)6/h3-6H,2,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyPFGPYNBIZSOXGV-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.09
Rot. Bonds3

About (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid

(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid (PubChem CID 171154784) has the molecular formula C15H19FN2O7S and a molecular weight of 390.39 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
PubChem CID171154784
Molecular FormulaC15H19FN2O7S
Molecular Weight390.39 g/mol
Exact Mass390.09
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H17FN2O3S.C2H2O4/c1-2-20(18,19)16-9-7-15(8-10-16)13(17)11-3-5-12(14)6-4-11;3-1(4)2(5)6/h3-6H,2,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyPFGPYNBIZSOXGV-UHFFFAOYSA-N
XLogP0.09
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.09
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

(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
CID 171154802
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
4-(4-fluorobenzoyl)piperazine-1-sulfonamide
CID 60734135
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid (CID 171154784) is (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid is CCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid?
The InChIKey is PFGPYNBIZSOXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S.C2H2O4/c1-2-20(18,19)16-9-7-15(8-10-16)13(17)11-3-5-12(14)6-4-11;3-1(4)2(5)6/h3-6H,2,7-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid?
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid has a molecular weight of 390.39 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 171154784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).