1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone

C19H20FN3O5S — CID 55904136

IUPAC1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cccc3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C19H20FN3O5S/c1-13-4-3-5-18(23(25)26)19(13)29(27,28)22-10-8-21(9-11-22)17-7-6-15(14(2)24)12-16(17)20/h3-7,12H,8-11H2,1-2H3
InChIKeyFCHOXEYBCJUNJH-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.76
Rot. Bonds5

About 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone (PubChem CID 55904136) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
PubChem CID55904136
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cccc3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C19H20FN3O5S/c1-13-4-3-5-18(23(25)26)19(13)29(27,28)22-10-8-21(9-11-22)17-7-6-15(14(2)24)12-16(17)20/h3-7,12H,8-11H2,1-2H3
InChIKeyFCHOXEYBCJUNJH-UHFFFAOYSA-N
XLogP2.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.76
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

1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854
1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 25336969
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 5180144
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26541812
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone (CID 55904136) is 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cccc3[N+](=O)[O-])CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is FCHOXEYBCJUNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c1-13-4-3-5-18(23(25)26)19(13)29(27,28)22-10-8-21(9-11-22)17-7-6-15(14(2)24)12-16(17)20/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 421.45 g/mol, XLogP of 2.76, 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-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 55904136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).