[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

C24H21F2N3O5S — CID 11857190

IUPAC[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)c1
InChIInChI=1S/C24H21F2N3O5S/c1-35(33,34)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)28-12-10-27(11-13-28)23-9-6-18(29(31)32)14-22(23)26/h2-9,14-15H,10-13H2,1H3
InChIKeySQBPLCXMRBDZIH-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.91
Rot. Bonds5

About [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 11857190) has the molecular formula C24H21F2N3O5S and a molecular weight of 501.51 g/mol. Its IUPAC name is [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID11857190
Molecular FormulaC24H21F2N3O5S
Molecular Weight501.51 g/mol
Exact Mass501.12
IUPAC Name[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)c1
InChIInChI=1S/C24H21F2N3O5S/c1-35(33,34)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)28-12-10-27(11-13-28)23-9-6-18(29(31)32)14-22(23)26/h2-9,14-15H,10-13H2,1H3
InChIKeySQBPLCXMRBDZIH-UHFFFAOYSA-N
XLogP3.91
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59853645
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11853528

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 11857190) is [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)c1.
What is the InChIKey of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is SQBPLCXMRBDZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O5S/c1-35(33,34)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)28-12-10-27(11-13-28)23-9-6-18(29(31)32)14-22(23)26/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 501.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 11857190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).