1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone

C19H20FN3O5S — CID 167440218

IUPAC1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3cccc(F)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20FN3O5S/c1-14(24)21-7-9-22(10-8-21)18-6-5-17(12-19(18)23(25)26)29(27,28)13-15-3-2-4-16(20)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyQIQVLAJVHGBBBZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.38
Rot. Bonds5

About 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone

1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 167440218) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID167440218
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3cccc(F)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20FN3O5S/c1-14(24)21-7-9-22(10-8-21)18-6-5-17(12-19(18)23(25)26)29(27,28)13-15-3-2-4-16(20)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyQIQVLAJVHGBBBZ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone (CID 167440218) is 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3cccc(F)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is QIQVLAJVHGBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c1-14(24)21-7-9-22(10-8-21)18-6-5-17(12-19(18)23(25)26)29(27,28)13-15-3-2-4-16(20)11-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 421.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167440218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).