3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid

C18H14Cl2N2O5S — CID 67595102

IUPAC3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)c(Cl)c3)noc2CCC(=O)O)cc1
InChIInChI=1S/C18H14Cl2N2O5S/c19-13-6-3-11(9-14(13)20)18-17(15(27-22-18)7-8-16(23)24)10-1-4-12(5-2-10)28(21,25)26/h1-6,9H,7-8H2,(H,23,24)(H2,21,25,26)
InChIKeyVFJJFIRIGGXSBD-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.98
Rot. Bonds6

About 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid

3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid (PubChem CID 67595102) has the molecular formula C18H14Cl2N2O5S and a molecular weight of 441.29 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid
PubChem CID67595102
Molecular FormulaC18H14Cl2N2O5S
Molecular Weight441.29 g/mol
Exact Mass440.00
IUPAC Name3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)c(Cl)c3)noc2CCC(=O)O)cc1
InChIInChI=1S/C18H14Cl2N2O5S/c19-13-6-3-11(9-14(13)20)18-17(15(27-22-18)7-8-16(23)24)10-1-4-12(5-2-10)28(21,25)26/h1-6,9H,7-8H2,(H,23,24)(H2,21,25,26)
InChIKeyVFJJFIRIGGXSBD-UHFFFAOYSA-N
XLogP3.98
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid (CID 67595102) is 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid is NS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)c(Cl)c3)noc2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is VFJJFIRIGGXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5S/c19-13-6-3-11(9-14(13)20)18-17(15(27-22-18)7-8-16(23)24)10-1-4-12(5-2-10)28(21,25)26/h1-6,9H,7-8H2,(H,23,24)(H2,21,25,26).
What are the key properties of 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid?
3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 441.29 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 67595102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).