methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate

C21H23N3O7S2 — CID 139808278

IUPACmethyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate
SMILESCCC(NS(=O)(=O)CC(=O)OC)c1nc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C21H23N3O7S2/c1-3-17(24-32(26,27)13-18(25)30-2)21-23-19(14-7-5-4-6-8-14)20(31-21)15-9-11-16(12-10-15)33(22,28)29/h4-12,17,24H,3,13H2,1-2H3,(H2,22,28,29)
InChIKeyHUKYQELVKHBGTO-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.20
Rot. Bonds9

About methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate

methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate (PubChem CID 139808278) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate
PubChem CID139808278
Molecular FormulaC21H23N3O7S2
Molecular Weight493.56 g/mol
Exact Mass493.10
IUPAC Namemethyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate
SMILESCCC(NS(=O)(=O)CC(=O)OC)c1nc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C21H23N3O7S2/c1-3-17(24-32(26,27)13-18(25)30-2)21-23-19(14-7-5-4-6-8-14)20(31-21)15-9-11-16(12-10-15)33(22,28)29/h4-12,17,24H,3,13H2,1-2H3,(H2,22,28,29)
InChIKeyHUKYQELVKHBGTO-UHFFFAOYSA-N
XLogP2.20
TPSA158.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate with MolForge

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Related Compounds

Tilmacoxib
CID 159271
N-(2-methoxyethyl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 3245395
2-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-(2-phenylethyl)acetamide
CID 5075479
2-{[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-YL]methanesulfonyl}-N-(2-methylcyclohexyl)acetamide
CID 5307283
2-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methanesulfonyl}-N-propylacetamide
CID 5308844
Benzenesulfonamide,4-(4-cyclohexyl-2-methyl-5-oxazolyl)-
CID 9861888
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 9967345
5-(4-Methanesulfonyl-phenyl)-2-methyl-4-phenyl-oxazole
CID 10041271
4-[4-(4-Fluoro-phenyl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 10936484
2-Fluoro-4-[4-(4-fluoro-phenyl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 11068088
2-({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}sulfonyl)-N~1~-(1-phenylethyl)acetamide
CID 16007776
2-{[5-Methyl-2-(2-methylphenyl)-1,3-oxazol-4-YL]methanesulfonyl}-N-(2-phenylethyl)acetamide
CID 16007794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate?
The IUPAC name of methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate (CID 139808278) is methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate?
The canonical SMILES for methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate is CCC(NS(=O)(=O)CC(=O)OC)c1nc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)o1.
What is the InChIKey of methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate?
The InChIKey is HUKYQELVKHBGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S2/c1-3-17(24-32(26,27)13-18(25)30-2)21-23-19(14-7-5-4-6-8-14)20(31-21)15-9-11-16(12-10-15)33(22,28)29/h4-12,17,24H,3,13H2,1-2H3,(H2,22,28,29).
What are the key properties of methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate?
methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate has a molecular weight of 493.56 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]propylsulfamoyl]acetate is sourced from PubChem (CID 139808278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).