[6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate

C25H24N2O5S — CID 57293184

IUPAC[6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate
SMILESCC(C)CC1(Cc2ccc(OS(=O)(=O)c3ccccc3)cn2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C25H24N2O5S/c1-18(2)15-25(24(28)31-23(27-25)19-9-5-3-6-10-19)16-20-13-14-21(17-26-20)32-33(29,30)22-11-7-4-8-12-22/h3-14,17-18H,15-16H2,1-2H3
InChIKeyRBANRCHDFSJNGO-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.18
Rot. Bonds8

About [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate

[6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate (PubChem CID 57293184) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate.

Molecular Properties

Compound Name[6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate
PubChem CID57293184
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate
SMILESCC(C)CC1(Cc2ccc(OS(=O)(=O)c3ccccc3)cn2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C25H24N2O5S/c1-18(2)15-25(24(28)31-23(27-25)19-9-5-3-6-10-19)16-20-13-14-21(17-26-20)32-33(29,30)22-11-7-4-8-12-22/h3-14,17-18H,15-16H2,1-2H3
InChIKeyRBANRCHDFSJNGO-UHFFFAOYSA-N
XLogP4.18
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate?
The IUPAC name of [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate (CID 57293184) is [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate.
What is the SMILES notation for [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate?
The canonical SMILES for [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate is CC(C)CC1(Cc2ccc(OS(=O)(=O)c3ccccc3)cn2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate?
The InChIKey is RBANRCHDFSJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-18(2)15-25(24(28)31-23(27-25)19-9-5-3-6-10-19)16-20-13-14-21(17-26-20)32-33(29,30)22-11-7-4-8-12-22/h3-14,17-18H,15-16H2,1-2H3.
What are the key properties of [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate?
[6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate has a molecular weight of 464.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate is sourced from PubChem (CID 57293184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).