1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine

C24H23FN4O6S — CID 167440184

IUPAC1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)Cc4ccc(F)cc4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C24H23FN4O6S/c25-20-6-4-18(5-7-20)17-36(34,35)22-8-9-23(24(15-22)29(32)33)27-12-10-26(11-13-27)16-19-2-1-3-21(14-19)28(30)31/h1-9,14-15H,10-13,16-17H2
InChIKeyRAUZKFGGZPBOEY-UHFFFAOYSA-N
MW514.54 g/mol
LogP3.94
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine

1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 167440184) has the molecular formula C24H23FN4O6S and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID167440184
Molecular FormulaC24H23FN4O6S
Molecular Weight514.54 g/mol
Exact Mass514.13
IUPAC Name1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)Cc4ccc(F)cc4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C24H23FN4O6S/c25-20-6-4-18(5-7-20)17-36(34,35)22-8-9-23(24(15-22)29(32)33)27-12-10-26(11-13-27)16-19-2-1-3-21(14-19)28(30)31/h1-9,14-15H,10-13,16-17H2
InChIKeyRAUZKFGGZPBOEY-UHFFFAOYSA-N
XLogP3.94
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 167440184) is 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)Cc4ccc(F)cc4)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is RAUZKFGGZPBOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O6S/c25-20-6-4-18(5-7-20)17-36(34,35)22-8-9-23(24(15-22)29(32)33)27-12-10-26(11-13-27)16-19-2-1-3-21(14-19)28(30)31/h1-9,14-15H,10-13,16-17H2.
What are the key properties of 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 514.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 167440184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).