4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide

C22H15ClN2O6S — CID 163157178

IUPAC4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide
SMILESO=C(c1ccc([NH+]([O-])O)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15ClN2O6S/c23-16-10-6-15(7-11-16)21-22(32(29,30)18-4-2-1-3-5-18)19(24-31-21)20(26)14-8-12-17(13-9-14)25(27)28/h1-13,25,27H
InChIKeyPOSNQRQZKBYLJT-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.46
Rot. Bonds6

About 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide

4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 163157178) has the molecular formula C22H15ClN2O6S and a molecular weight of 470.89 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide
PubChem CID163157178
Molecular FormulaC22H15ClN2O6S
Molecular Weight470.89 g/mol
Exact Mass470.03
IUPAC Name4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide
SMILESO=C(c1ccc([NH+]([O-])O)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15ClN2O6S/c23-16-10-6-15(7-11-16)21-22(32(29,30)18-4-2-1-3-5-18)19(24-31-21)20(26)14-8-12-17(13-9-14)25(27)28/h1-13,25,27H
InChIKeyPOSNQRQZKBYLJT-UHFFFAOYSA-N
XLogP3.46
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide (CID 163157178) is 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide is O=C(c1ccc([NH+]([O-])O)cc1)c1noc(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is POSNQRQZKBYLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O6S/c23-16-10-6-15(7-11-16)21-22(32(29,30)18-4-2-1-3-5-18)19(24-31-21)20(26)14-8-12-17(13-9-14)25(27)28/h1-13,25,27H.
What are the key properties of 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide?
4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide has a molecular weight of 470.89 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163157178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).