[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate

C22H23N3O5S — CID 46535324

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
SMILESCC(C)c1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-14(2)15-6-8-16(9-7-15)21-23-20(30-24-21)13-29-22(26)17-4-3-5-19(12-17)31(27,28)25-18-10-11-18/h3-9,12,14,18,25H,10-11,13H2,1-2H3
InChIKeySGUSNHIPVIVNND-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.66
Rot. Bonds8

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 46535324) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
PubChem CID46535324
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
SMILESCC(C)c1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-14(2)15-6-8-16(9-7-15)21-23-20(30-24-21)13-29-22(26)17-4-3-5-19(12-17)31(27,28)25-18-10-11-18/h3-9,12,14,18,25H,10-11,13H2,1-2H3
InChIKeySGUSNHIPVIVNND-UHFFFAOYSA-N
XLogP3.66
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 55476079
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 40767798
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indazole-6-carboxylate
CID 33060656
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 30927370
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609526
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
(2-ethoxyphenyl)methyl 3-(cyclopropylsulfamoyl)benzoate
CID 35586379
4-fluoro-N-[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]benzenesulfonamide
CID 37220944

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate (CID 46535324) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate is CC(C)c1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is SGUSNHIPVIVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14(2)15-6-8-16(9-7-15)21-23-20(30-24-21)13-29-22(26)17-4-3-5-19(12-17)31(27,28)25-18-10-11-18/h3-9,12,14,18,25H,10-11,13H2,1-2H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 441.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46535324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).