1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate

C19H19N3O5S — CID 55530797

IUPAC1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OC(C)c3nc(C)no3)c2)c1
InChIInChI=1S/C19H19N3O5S/c1-12-6-4-8-16(10-12)22-28(24,25)17-9-5-7-15(11-17)19(23)26-13(2)18-20-14(3)21-27-18/h4-11,13,22H,1-3H3
InChIKeyJSZUNIPIBRZOCH-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate

1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 55530797) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID55530797
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OC(C)c3nc(C)no3)c2)c1
InChIInChI=1S/C19H19N3O5S/c1-12-6-4-8-16(10-12)22-28(24,25)17-9-5-7-15(11-17)19(23)26-13(2)18-20-14(3)21-27-18/h4-11,13,22H,1-3H3
InChIKeyJSZUNIPIBRZOCH-UHFFFAOYSA-N
XLogP3.41
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 24626536
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55315584
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
N-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 51163012
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55546419
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-(methanesulfonamido)benzoate
CID 55536989
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 31810495
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55487979
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
N-(4-methylpentyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 32628667

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 55530797) is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OC(C)c3nc(C)no3)c2)c1.
What is the InChIKey of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is JSZUNIPIBRZOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-6-4-8-16(10-12)22-28(24,25)17-9-5-7-15(11-17)19(23)26-13(2)18-20-14(3)21-27-18/h4-11,13,22H,1-3H3.
What are the key properties of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 401.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55530797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).