1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine

C16H16N4O6S — CID 19682752

IUPAC1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C16H16N4O6S/c21-19(22)14-6-4-13(5-7-14)17-8-10-18(11-9-17)27(25,26)16-3-1-2-15(12-16)20(23)24/h1-7,12H,8-11H2
InChIKeyHQLWQFZDFJJSJI-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.01
Rot. Bonds5

About 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine

1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 19682752) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID19682752
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C16H16N4O6S/c21-19(22)14-6-4-13(5-7-14)17-8-10-18(11-9-17)27(25,26)16-3-1-2-15(12-16)20(23)24/h1-7,12H,8-11H2
InChIKeyHQLWQFZDFJJSJI-UHFFFAOYSA-N
XLogP2.01
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
(E)-N-hydroxy-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10127245
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine (CID 19682752) is 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is HQLWQFZDFJJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c21-19(22)14-6-4-13(5-7-14)17-8-10-18(11-9-17)27(25,26)16-3-1-2-15(12-16)20(23)24/h1-7,12H,8-11H2.
What are the key properties of 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 392.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 19682752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).