1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

C19H20ClFN2O6S — CID 2900286

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClFN2O2S.C2H2O4/c18-15-3-1-2-14(12-15)13-20-8-10-21(11-9-20)24(22,23)17-6-4-16(19)5-7-17;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyMOXAZCXSLLWQIA-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.14
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid

1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 2900286) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
PubChem CID2900286
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClFN2O2S.C2H2O4/c18-15-3-1-2-14(12-15)13-20-8-10-21(11-9-20)24(22,23)17-6-4-16(19)5-7-17;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyMOXAZCXSLLWQIA-UHFFFAOYSA-N
XLogP2.14
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.14
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-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid (CID 2900286) is 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is MOXAZCXSLLWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2S.C2H2O4/c18-15-3-1-2-14(12-15)13-20-8-10-21(11-9-20)24(22,23)17-6-4-16(19)5-7-17;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 458.90 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2900286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).