1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone

C20H20FN3O4S — CID 27035720

IUPAC1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIInChI=1S/C20H20FN3O4S/c1-13(25)14-3-5-19(17(21)11-14)22-7-9-23(10-8-22)20(26)16-12-15(29-2)4-6-18(16)24(27)28/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZVEZLKQXUVOPTJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.62
Rot. Bonds5

About 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 27035720) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID27035720
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIInChI=1S/C20H20FN3O4S/c1-13(25)14-3-5-19(17(21)11-14)22-7-9-23(10-8-22)20(26)16-12-15(29-2)4-6-18(16)24(27)28/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZVEZLKQXUVOPTJ-UHFFFAOYSA-N
XLogP3.62
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.62
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

[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59853645
(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 55956973
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone (CID 27035720) is 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is ZVEZLKQXUVOPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-13(25)14-3-5-19(17(21)11-14)22-7-9-23(10-8-22)20(26)16-12-15(29-2)4-6-18(16)24(27)28/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 417.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 27035720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).