(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C16H21N3O5S2 — CID 55539274

IUPAC(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCCc1noc(COC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H21N3O5S2/c1-3-14-17-15(24-18-14)11-23-16(20)13(9-10-25-2)19-26(21,22)12-7-5-4-6-8-12/h4-8,13,19H,3,9-11H2,1-2H3
InChIKeyITENYRZJIVQVOA-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.78
Rot. Bonds10

About (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55539274) has the molecular formula C16H21N3O5S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55539274
Molecular FormulaC16H21N3O5S2
Molecular Weight399.49 g/mol
Exact Mass399.09
IUPAC Name(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCCc1noc(COC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H21N3O5S2/c1-3-14-17-15(24-18-14)11-23-16(20)13(9-10-25-2)19-26(21,22)12-7-5-4-6-8-12/h4-8,13,19H,3,9-11H2,1-2H3
InChIKeyITENYRZJIVQVOA-UHFFFAOYSA-N
XLogP1.78
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55356612
(3-methyl-1,2-oxazol-5-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43034141
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 135697645
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982765
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324138
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55539274) is (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CCc1noc(COC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is ITENYRZJIVQVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S2/c1-3-14-17-15(24-18-14)11-23-16(20)13(9-10-25-2)19-26(21,22)12-7-5-4-6-8-12/h4-8,13,19H,3,9-11H2,1-2H3.
What are the key properties of (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 399.49 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55539274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).