[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate

C20H20N2O5S — CID 16869504

IUPAC[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1
InChIInChI=1S/C20H20N2O5S/c1-14-4-6-15(7-5-14)19-12-17(21-27-19)13-26-20(23)16-8-10-18(11-9-16)28(24,25)22(2)3/h4-12H,13H2,1-3H3
InChIKeyZWRAYQWEFFFKPS-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.26
Rot. Bonds6

About [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 16869504) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID16869504
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1
InChIInChI=1S/C20H20N2O5S/c1-14-4-6-15(7-5-14)19-12-17(21-27-19)13-26-20(23)16-8-10-18(11-9-16)28(24,25)22(2)3/h4-12H,13H2,1-3H3
InChIKeyZWRAYQWEFFFKPS-UHFFFAOYSA-N
XLogP3.26
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 16870135
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,5-dimethylbenzoate
CID 16869420
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869448
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475167
(5-methyl-1,2-oxazol-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 8865947
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2,5-dichlorobenzoate
CID 16869450
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl cyclopropanecarboxylate
CID 16869408
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
CID 16867321
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 8749615

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate (CID 16869504) is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate is Cc1ccc(-c2cc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is ZWRAYQWEFFFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-14-4-6-15(7-5-14)19-12-17(21-27-19)13-26-20(23)16-8-10-18(11-9-16)28(24,25)22(2)3/h4-12H,13H2,1-3H3.
What are the key properties of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 400.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 16869504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).