ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate

C21H22N2O6S — CID 20941007

IUPACethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3c(C)cccc3C)c2)on1
InChIInChI=1S/C21H22N2O6S/c1-5-28-21(24)16-12-18(29-22-16)15-9-10-17(27-4)19(11-15)30(25,26)23-20-13(2)7-6-8-14(20)3/h6-12,23H,5H2,1-4H3
InChIKeyRXRSFLXRGGGUDF-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.94
Rot. Bonds7

About ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate (PubChem CID 20941007) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
PubChem CID20941007
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Nameethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3c(C)cccc3C)c2)on1
InChIInChI=1S/C21H22N2O6S/c1-5-28-21(24)16-12-18(29-22-16)15-9-10-17(27-4)19(11-15)30(25,26)23-20-13(2)7-6-8-14(20)3/h6-12,23H,5H2,1-4H3
InChIKeyRXRSFLXRGGGUDF-UHFFFAOYSA-N
XLogP3.94
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[4-methoxy-3-(methylsulfamoyl)phenyl]-1,2-oxazole-3-carboxylate
CID 20941019
ethyl 5-[3-[(2-ethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
CID 20941009
ethyl 5-[4-methoxy-3-[[3-(1,2-oxazol-5-yl)phenyl]sulfamoyl]phenyl]-1,2-oxazole-3-carboxylate
CID 20941103
ethyl 5-[3-[2-(furan-2-yl)ethylsulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
CID 20941119
ethyl 5-[3-[benzyl(ethyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
CID 20941084
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
2-[3-[(2-ethyl-6-methylphenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 47072178
2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20935126
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
ethyl 5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxylate
CID 154791670
N-(4-fluoro-2-methylphenyl)-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20935107

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate (CID 20941007) is ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3c(C)cccc3C)c2)on1.
What is the InChIKey of ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is RXRSFLXRGGGUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-5-28-21(24)16-12-18(29-22-16)15-9-10-17(27-4)19(11-15)30(25,26)23-20-13(2)7-6-8-14(20)3/h6-12,23H,5H2,1-4H3.
What are the key properties of ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 20941007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).