1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate

C23H27N3O5S — CID 55554140

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)c2nc(C(C)(C)C)no2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C23H27N3O5S/c1-15-11-12-18(13-19(15)32(28,29)24-14-17-9-7-6-8-10-17)21(27)30-16(2)20-25-22(26-31-20)23(3,4)5/h6-13,16,24H,14H2,1-5H3
InChIKeyDEDWZULTLLEEMF-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.07
Rot. Bonds7

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate (PubChem CID 55554140) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
PubChem CID55554140
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)c2nc(C(C)(C)C)no2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C23H27N3O5S/c1-15-11-12-18(13-19(15)32(28,29)24-14-17-9-7-6-8-10-17)21(27)30-16(2)20-25-22(26-31-20)23(3,4)5/h6-13,16,24H,14H2,1-5H3
InChIKeyDEDWZULTLLEEMF-UHFFFAOYSA-N
XLogP4.07
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55380208
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-phenylacetate
CID 55553350
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55540555
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
CID 55629987
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
CID 55569608
3-(benzylsulfamoyl)-N-[(1S)-1-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9482206
3-(benzylsulfamoyl)-4-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 60593033
N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
CID 35016747
3-(benzylsulfamoyl)-N-[1-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 24544897
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate
CID 55630018

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate (CID 55554140) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate is Cc1ccc(C(=O)OC(C)c2nc(C(C)(C)C)no2)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate?
The InChIKey is DEDWZULTLLEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-11-12-18(13-19(15)32(28,29)24-14-17-9-7-6-8-10-17)21(27)30-16(2)20-25-22(26-31-20)23(3,4)5/h6-13,16,24H,14H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate has a molecular weight of 457.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 55554140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).