2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H20FN3O5S — CID 26203624

IUPAC2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C19H20FN3O5S/c1-14-6-7-16(23(25)26)13-18(14)29(27,28)22-10-8-21(9-11-22)19(24)12-15-4-2-3-5-17(15)20/h2-7,13H,8-12H2,1H3
InChIKeyILSMSHRDOVQLNE-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.12
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26203624) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26203624
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1
InChIInChI=1S/C19H20FN3O5S/c1-14-6-7-16(23(25)26)13-18(14)29(27,28)22-10-8-21(9-11-22)19(24)12-15-4-2-3-5-17(15)20/h2-7,13H,8-12H2,1H3
InChIKeyILSMSHRDOVQLNE-UHFFFAOYSA-N
XLogP2.12
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26203624) is 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ILSMSHRDOVQLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5S/c1-14-6-7-16(23(25)26)13-18(14)29(27,28)22-10-8-21(9-11-22)19(24)12-15-4-2-3-5-17(15)20/h2-7,13H,8-12H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 421.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26203624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).