2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C20H20FN3O4S — CID 34146752

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1
InChIInChI=1S/C20H20FN3O4S/c1-14(25)15-2-7-19(18(21)12-15)29-13-20(26)23-10-8-22(9-11-23)16-3-5-17(6-4-16)24(27)28/h2-7,12H,8-11,13H2,1H3
InChIKeyKKSXEGXZBKZBLV-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.38
Rot. Bonds6

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 34146752) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID34146752
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1
InChIInChI=1S/C20H20FN3O4S/c1-14(25)15-2-7-19(18(21)12-15)29-13-20(26)23-10-8-22(9-11-23)16-3-5-17(6-4-16)24(27)28/h2-7,12H,8-11,13H2,1H3
InChIKeyKKSXEGXZBKZBLV-UHFFFAOYSA-N
XLogP3.38
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.38
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

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,5-difluorophenyl)sulfanylethanone
CID 9303446
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 17479365
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
CID 7328992

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 34146752) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)c1ccc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is KKSXEGXZBKZBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-14(25)15-2-7-19(18(21)12-15)29-13-20(26)23-10-8-22(9-11-23)16-3-5-17(6-4-16)24(27)28/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 417.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 34146752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).