[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

C20H21FN2O8S — CID 126477329

IUPAC[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H19FN2O4S.C2H2O4/c1-25-16-4-2-3-14(13-16)18(22)20-9-11-21(12-10-20)26(23,24)17-7-5-15(19)6-8-17;3-1(4)2(5)6/h2-8,13H,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyXGPCKQQNWFNYCU-UHFFFAOYSA-N
MW468.46 g/mol
LogP1.14
Rot. Bonds4

About [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (PubChem CID 126477329) has the molecular formula C20H21FN2O8S and a molecular weight of 468.46 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
PubChem CID126477329
Molecular FormulaC20H21FN2O8S
Molecular Weight468.46 g/mol
Exact Mass468.10
IUPAC Name[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H19FN2O4S.C2H2O4/c1-25-16-4-2-3-14(13-16)18(22)20-9-11-21(12-10-20)26(23,24)17-7-5-15(19)6-8-17;3-1(4)2(5)6/h2-8,13H,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyXGPCKQQNWFNYCU-UHFFFAOYSA-N
XLogP1.14
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 17449026
[4-[4-(2-methoxyethoxy)phenyl]sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 30872670
[4-[[4-(4-fluorophenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42862586
(3-iodophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2671434
(3-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55905760
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
(3-methoxyphenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17476588
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (CID 126477329) is [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The InChIKey is XGPCKQQNWFNYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S.C2H2O4/c1-25-16-4-2-3-14(13-16)18(22)20-9-11-21(12-10-20)26(23,24)17-7-5-15(19)6-8-17;3-1(4)2(5)6/h2-8,13H,9-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid has a molecular weight of 468.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 126477329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).