1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone

C25H25N3O5S — CID 46478705

IUPAC1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25N3O5S/c1-34(32,33)22-11-12-23(24(18-22)28(30)31)26-13-15-27(16-14-26)25(29)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3
InChIKeyOJRHUDBCUFGYRM-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 46478705) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID46478705
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25N3O5S/c1-34(32,33)22-11-12-23(24(18-22)28(30)31)26-13-15-27(16-14-26)25(29)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3
InChIKeyOJRHUDBCUFGYRM-UHFFFAOYSA-N
XLogP3.56
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 16961675
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone (CID 46478705) is 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is OJRHUDBCUFGYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-34(32,33)22-11-12-23(24(18-22)28(30)31)26-13-15-27(16-14-26)25(29)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,18H,13-17H2,1H3.
What are the key properties of 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 479.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 46478705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).