(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C18H24N4O6S — CID 55556510

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(C(C)(C)C)no2)cc1
InChIInChI=1S/C18H24N4O6S/c1-12(23)20-13-5-7-14(8-6-13)29(25,26)19-10-9-16(24)27-11-15-21-17(22-28-15)18(2,3)4/h5-8,19H,9-11H2,1-4H3,(H,20,23)
InChIKeyZCGCAKFWGDMLAO-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.74
Rot. Bonds8

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 55556510) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID55556510
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(C(C)(C)C)no2)cc1
InChIInChI=1S/C18H24N4O6S/c1-12(23)20-13-5-7-14(8-6-13)29(25,26)19-10-9-16(24)27-11-15-21-17(22-28-15)18(2,3)4/h5-8,19H,9-11H2,1-4H3,(H,20,23)
InChIKeyZCGCAKFWGDMLAO-UHFFFAOYSA-N
XLogP1.74
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55539361
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55556878
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55665755
(3-carbamoylphenyl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55634611
[2-oxo-2-(propylamino)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870402
N-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]acetamide
CID 17101470
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939076
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 42915856
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870395
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30666166
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 55556510) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(C(C)(C)C)no2)cc1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is ZCGCAKFWGDMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-12(23)20-13-5-7-14(8-6-13)29(25,26)19-10-9-16(24)27-11-15-21-17(22-28-15)18(2,3)4/h5-8,19H,9-11H2,1-4H3,(H,20,23).
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 424.48 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).