[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C24H20FN3O6S — CID 55480498

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H20FN3O6S/c1-16-13-21(28(27-16)19-9-7-18(25)8-10-19)26-22(29)14-34-24(30)23-17(11-12-33-23)15-35(31,32)20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyVSJSYLPIWHRGAY-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.68
Rot. Bonds8

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55480498) has the molecular formula C24H20FN3O6S and a molecular weight of 497.50 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55480498
Molecular FormulaC24H20FN3O6S
Molecular Weight497.50 g/mol
Exact Mass497.11
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H20FN3O6S/c1-16-13-21(28(27-16)19-9-7-18(25)8-10-19)26-22(29)14-34-24(30)23-17(11-12-33-23)15-35(31,32)20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,26,29)
InChIKeyVSJSYLPIWHRGAY-UHFFFAOYSA-N
XLogP3.68
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55480498) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is VSJSYLPIWHRGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O6S/c1-16-13-21(28(27-16)19-9-7-18(25)8-10-19)26-22(29)14-34-24(30)23-17(11-12-33-23)15-35(31,32)20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,26,29).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55480498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).