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

C20H20ClN3O7S — CID 55391584

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)c(OC)c1
InChIInChI=1S/C20H20ClN3O7S/c1-24(2)32(26,27)13-6-8-16(21)15(10-13)20(25)30-11-18-22-19(23-31-18)14-7-5-12(28-3)9-17(14)29-4/h5-10H,11H2,1-4H3
InChIKeyGNRXCBMHLQKFPN-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.01
Rot. Bonds8

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

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 55391584) has the molecular formula C20H20ClN3O7S and a molecular weight of 481.91 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID55391584
Molecular FormulaC20H20ClN3O7S
Molecular Weight481.91 g/mol
Exact Mass481.07
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)c(OC)c1
InChIInChI=1S/C20H20ClN3O7S/c1-24(2)32(26,27)13-6-8-16(21)15(10-13)20(25)30-11-18-22-19(23-31-18)14-7-5-12(28-3)9-17(14)29-4/h5-10H,11H2,1-4H3
InChIKeyGNRXCBMHLQKFPN-UHFFFAOYSA-N
XLogP3.01
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 55392050
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 55393507
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
(2-methoxyphenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878752
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 30788136
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8837627
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496879

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 55391584) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate is COc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is GNRXCBMHLQKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7S/c1-24(2)32(26,27)13-6-8-16(21)15(10-13)20(25)30-11-18-22-19(23-31-18)14-7-5-12(28-3)9-17(14)29-4/h5-10H,11H2,1-4H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 481.91 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55391584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).