4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid

C37H27ClN4O9S2 — CID 67771829

About 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid

4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid (PubChem CID 67771829) has the molecular formula C37H27ClN4O9S2 and a molecular weight of 771.23 g/mol. Its IUPAC name is 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid
• PubChem CID: 67771829
• Molecular Formula: C37H27ClN4O9S2
• Molecular Weight: 771.23 g/mol
• Exact Mass: 770.09
• IUPAC Name: 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid
• SMILES: NS(=O)(=O)c1ccc(-c2oc(Cl)nc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-c2oc(Oc3ccccc3C(=O)O)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C22H16N2O6S.C15H11ClN2O3S/c23-31(27,28)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)24-22(30-20)29-18-9-5-4-8-17(18)21(25)26;16-15-18-13(10-4-2-1-3-5-10)14(21-15)11-6-8-12(9-7-11)22(17,19)20/h1-13H,(H,25,26)(H2,23,27,28);1-9H,(H2,17,19,20)
• InChIKey: MULNTZMROUFNFE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 218.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.23
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid?

The IUPAC name of 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid (CID 67771829) is 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid.

What is the SMILES notation for 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid?

The canonical SMILES for 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid is NS(=O)(=O)c1ccc(-c2oc(Cl)nc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-c2oc(Oc3ccccc3C(=O)O)nc2-c2ccccc2)cc1.

What is the InChIKey of 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid?

The InChIKey is MULNTZMROUFNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S.C15H11ClN2O3S/c23-31(27,28)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)24-22(30-20)29-18-9-5-4-8-17(18)21(25)26;16-15-18-13(10-4-2-1-3-5-10)14(21-15)11-6-8-12(9-7-11)22(17,19)20/h1-13H,(H,25,26)(H2,23,27,28);1-9H,(H2,17,19,20).

What are the key properties of 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid?

4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid has a molecular weight of 771.23 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-phenyl-1,3-oxazol-5-yl)benzenesulfonamide;2-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 67771829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).