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

C28H22N2O5S — CID 54060760

IUPAC[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C28H22N2O5S/c31-27-28(18-21-10-4-1-5-11-21,30-26(34-27)22-12-6-2-7-13-22)19-23-16-17-24(20-29-23)35-36(32,33)25-14-8-3-9-15-25/h1-17,20H,18-19H2
InChIKeyLZNKTRCCGNTRRC-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.38
Rot. Bonds8

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

[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (PubChem CID 54060760) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.

Molecular Properties

Compound Name[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
PubChem CID54060760
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C28H22N2O5S/c31-27-28(18-21-10-4-1-5-11-21,30-26(34-27)22-12-6-2-7-13-22)19-23-16-17-24(20-29-23)35-36(32,33)25-14-8-3-9-15-25/h1-17,20H,18-19H2
InChIKeyLZNKTRCCGNTRRC-UHFFFAOYSA-N
XLogP4.38
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 3-[3-[2-phenyl-1-[5-(trifluoromethylsulfonyloxy)pyridin-2-yl]ethyl]phenyl]benzoate
CID 118695949
[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 139254274
methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate
CID 139256952
methyl (2S,3R)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate
CID 139256955
[2-[(4-Methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
CID 19349879
[2-[(4-Benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
CID 19349882
Ethyl N-(Diphenylmethylene)-2-amino-3-(5-benzenesulphonyloxypyrid-2-yl)propionate
CID 23497591
Ethyl 2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
CID 54093143
[6-[(4-Methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate
CID 54572195
[6-[[4-(2-Methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]methyl]-3-pyridinyl] benzenesulfonate
CID 57293184
[6-[(2S)-4-oxo-5-(4-propan-2-ylphenyl)pentan-2-yl]-3-pyridinyl] 4-methylbenzenesulfonate
CID 58255272
Ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
CID 59982669

Frequently Asked Questions

What is the IUPAC name of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The IUPAC name of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate (CID 54060760) is [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate.
What is the SMILES notation for [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The canonical SMILES for [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is O=C1OC(c2ccccc2)=NC1(Cc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
The InChIKey is LZNKTRCCGNTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c31-27-28(18-21-10-4-1-5-11-21,30-26(34-27)22-12-6-2-7-13-22)19-23-16-17-24(20-29-23)35-36(32,33)25-14-8-3-9-15-25/h1-17,20H,18-19H2.
What are the key properties of [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate?
[6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate has a molecular weight of 498.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)methyl]-3-pyridinyl] benzenesulfonate is sourced from PubChem (CID 54060760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).