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

C21H22N2O7S — CID 16870135

IUPAC[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1OC
InChIInChI=1S/C21H22N2O7S/c1-23(2)31(25,26)17-8-5-14(6-9-17)21(24)29-13-16-12-19(30-22-16)15-7-10-18(27-3)20(11-15)28-4/h5-12H,13H2,1-4H3
InChIKeyBKNDZDGVVRUYMU-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.97
Rot. Bonds8

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

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 16870135) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID16870135
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1OC
InChIInChI=1S/C21H22N2O7S/c1-23(2)31(25,26)17-8-5-14(6-9-17)21(24)29-13-16-12-19(30-22-16)15-7-10-18(27-3)20(11-15)28-4/h5-12H,13H2,1-4H3
InChIKeyBKNDZDGVVRUYMU-UHFFFAOYSA-N
XLogP2.97
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 16869504
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
CID 16867321
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
CID 16870087
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate
CID 16870045
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 3,3-diphenylpropanoate
CID 16870133
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 2-phenoxyacetate
CID 16870103
(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
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 16879285
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,5-dimethylbenzoate
CID 16869420

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate (CID 16870135) is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate is COc1ccc(-c2cc(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is BKNDZDGVVRUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-23(2)31(25,26)17-8-5-14(6-9-17)21(24)29-13-16-12-19(30-22-16)15-7-10-18(27-3)20(11-15)28-4/h5-12H,13H2,1-4H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate?
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 446.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 16870135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).