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

C21H22ClN3O6S — CID 30166471

IUPAC[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H22ClN3O6S/c1-25(2)32(28,29)16-7-8-18(23-9-10-26)17(11-16)21(27)30-13-20-24-12-19(31-20)14-3-5-15(22)6-4-14/h3-8,11-12,23,26H,9-10,13H2,1-2H3
InChIKeyPHRDYKRENVGDQZ-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.01
Rot. Bonds9

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

[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (PubChem CID 30166471) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
PubChem CID30166471
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H22ClN3O6S/c1-25(2)32(28,29)16-7-8-18(23-9-10-26)17(11-16)21(27)30-13-20-24-12-19(31-20)14-3-5-15(22)6-4-14/h3-8,11-12,23,26H,9-10,13H2,1-2H3
InChIKeyPHRDYKRENVGDQZ-UHFFFAOYSA-N
XLogP3.01
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976353
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55730450
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55493246
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166145
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
(4-aminoquinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55453529
[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55425029
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 1H-indole-3-carboxylate
CID 8607373
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514820
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648905
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023466
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (CID 30166471) is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The InChIKey is PHRDYKRENVGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-25(2)32(28,29)16-7-8-18(23-9-10-26)17(11-16)21(27)30-13-20-24-12-19(31-20)14-3-5-15(22)6-4-14/h3-8,11-12,23,26H,9-10,13H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate has a molecular weight of 479.94 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 30166471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).