1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid

C14H19FN2O6S — CID 17366224

IUPAC1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H17FN2O2S.C2H2O4/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;3-1(4)2(5)6/h2-5H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyUZAHVIXNIXYJKO-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.06
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid

1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid (PubChem CID 17366224) has the molecular formula C14H19FN2O6S and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
PubChem CID17366224
Molecular FormulaC14H19FN2O6S
Molecular Weight362.38 g/mol
Exact Mass362.09
IUPAC Name1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H17FN2O2S.C2H2O4/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;3-1(4)2(5)6/h2-5H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyUZAHVIXNIXYJKO-UHFFFAOYSA-N
XLogP0.06
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid (CID 17366224) is 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid is CS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The InChIKey is UZAHVIXNIXYJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S.C2H2O4/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;3-1(4)2(5)6/h2-5H,6-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid has a molecular weight of 362.38 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 17366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).