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

C18H14Cl2N2O5S — CID 67595103

IUPAC[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate
SMILESCCC(=O)Oc1onc(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H14Cl2N2O5S/c1-2-15(23)26-18-16(10-3-6-12(7-4-10)28(21,24)25)17(22-27-18)11-5-8-13(19)14(20)9-11/h3-9H,2H2,1H3,(H2,21,24,25)
InChIKeyDPXBCDQGAYMYEX-UHFFFAOYSA-N
MW441.29 g/mol
LogP4.28
Rot. Bonds5

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

[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate (PubChem CID 67595103) has the molecular formula C18H14Cl2N2O5S and a molecular weight of 441.29 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate
PubChem CID67595103
Molecular FormulaC18H14Cl2N2O5S
Molecular Weight441.29 g/mol
Exact Mass440.00
IUPAC Name[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate
SMILESCCC(=O)Oc1onc(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H14Cl2N2O5S/c1-2-15(23)26-18-16(10-3-6-12(7-4-10)28(21,24)25)17(22-27-18)11-5-8-13(19)14(20)9-11/h3-9H,2H2,1H3,(H2,21,24,25)
InChIKeyDPXBCDQGAYMYEX-UHFFFAOYSA-N
XLogP4.28
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate (CID 67595103) is [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate is CCC(=O)Oc1onc(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate?
The InChIKey is DPXBCDQGAYMYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5S/c1-2-15(23)26-18-16(10-3-6-12(7-4-10)28(21,24)25)17(22-27-18)11-5-8-13(19)14(20)9-11/h3-9H,2H2,1H3,(H2,21,24,25).
What are the key properties of [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate?
[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate has a molecular weight of 441.29 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate is sourced from PubChem (CID 67595103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).