(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C18H23N3O6S — CID 46528826

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)n1
InChIInChI=1S/C18H23N3O6S/c1-12(2)17-20-16(27-21-17)11-26-18(22)13-5-7-15(8-6-13)28(23,24)19-10-14-4-3-9-25-14/h5-8,12,14,19H,3-4,9-11H2,1-2H3
InChIKeyGBDHQFDZUAIVCD-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.01
Rot. Bonds8

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 46528826) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID46528826
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)n1
InChIInChI=1S/C18H23N3O6S/c1-12(2)17-20-16(27-21-17)11-26-18(22)13-5-7-15(8-6-13)28(23,24)19-10-14-4-3-9-25-14/h5-8,12,14,19H,3-4,9-11H2,1-2H3
InChIKeyGBDHQFDZUAIVCD-UHFFFAOYSA-N
XLogP2.01
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55491693
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-[(2S)-1-aminopropan-2-yl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 120508941
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 46528826) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is CC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is GBDHQFDZUAIVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-12(2)17-20-16(27-21-17)11-26-18(22)13-5-7-15(8-6-13)28(23,24)19-10-14-4-3-9-25-14/h5-8,12,14,19H,3-4,9-11H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 409.46 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 46528826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).