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

C22H19N3O5S2 — CID 24674920

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3noc(-c4ccsc4)n3)c2)cc1
InChIInChI=1S/C22H19N3O5S2/c1-15-6-8-18(9-7-15)25(2)32(27,28)19-5-3-4-16(12-19)22(26)29-13-20-23-21(30-24-20)17-10-11-31-14-17/h3-12,14H,13H2,1-2H3
InChIKeyRQSLFPVWAAGBKV-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.29
Rot. Bonds7

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

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 24674920) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID24674920
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3noc(-c4ccsc4)n3)c2)cc1
InChIInChI=1S/C22H19N3O5S2/c1-15-6-8-18(9-7-15)25(2)32(27,28)19-5-3-4-16(12-19)22(26)29-13-20-23-21(30-24-20)17-10-11-31-14-17/h3-12,14H,13H2,1-2H3
InChIKeyRQSLFPVWAAGBKV-UHFFFAOYSA-N
XLogP4.29
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 24674920) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3noc(-c4ccsc4)n3)c2)cc1.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is RQSLFPVWAAGBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-15-6-8-18(9-7-15)25(2)32(27,28)19-5-3-4-16(12-19)22(26)29-13-20-23-21(30-24-20)17-10-11-31-14-17/h3-12,14H,13H2,1-2H3.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 24674920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).