1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

C20H20F3N3O8S — CID 2901227

IUPAC1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H18F3N3O4S.C2H2O4/c19-18(20,21)15-6-2-1-5-14(15)13-22-9-11-23(12-10-22)29(27,28)17-8-4-3-7-16(17)24(25)26;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyZIAMQRFZTJQHBJ-UHFFFAOYSA-N
MW519.45 g/mol
LogP2.28
Rot. Bonds5

About 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 2901227) has the molecular formula C20H20F3N3O8S and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID2901227
Molecular FormulaC20H20F3N3O8S
Molecular Weight519.45 g/mol
Exact Mass519.09
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H18F3N3O4S.C2H2O4/c19-18(20,21)15-6-2-1-5-14(15)13-22-9-11-23(12-10-22)29(27,28)17-8-4-3-7-16(17)24(25)26;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyZIAMQRFZTJQHBJ-UHFFFAOYSA-N
XLogP2.28
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389
oxalic acid;N-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902908
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 52909901
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 2901227) is 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is ZIAMQRFZTJQHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S.C2H2O4/c19-18(20,21)15-6-2-1-5-14(15)13-22-9-11-23(12-10-22)29(27,28)17-8-4-3-7-16(17)24(25)26;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 519.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 2901227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).