1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine

C16H15FN4O6S — CID 26451032

IUPAC1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C16H15FN4O6S/c17-12-4-5-15(16(10-12)21(24)25)18-6-8-19(9-7-18)28(26,27)14-3-1-2-13(11-14)20(22)23/h1-5,10-11H,6-9H2
InChIKeyBQCXMTANDAPEOQ-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.15
Rot. Bonds5

About 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine

1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 26451032) has the molecular formula C16H15FN4O6S and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID26451032
Molecular FormulaC16H15FN4O6S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C16H15FN4O6S/c17-12-4-5-15(16(10-12)21(24)25)18-6-8-19(9-7-18)28(26,27)14-3-1-2-13(11-14)20(22)23/h1-5,10-11H,6-9H2
InChIKeyBQCXMTANDAPEOQ-UHFFFAOYSA-N
XLogP2.15
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 55986853
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 98095293
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine (CID 26451032) is 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is BQCXMTANDAPEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O6S/c17-12-4-5-15(16(10-12)21(24)25)18-6-8-19(9-7-18)28(26,27)14-3-1-2-13(11-14)20(22)23/h1-5,10-11H,6-9H2.
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine?
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 410.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 26451032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).