(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C20H26ClN3O6S — CID 55544502

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OCc3nc(C(C)(C)C)no3)ccc2Cl)CC(C)O1
InChIInChI=1S/C20H26ClN3O6S/c1-12-9-24(10-13(2)29-12)31(26,27)16-8-14(6-7-15(16)21)18(25)28-11-17-22-19(23-30-17)20(3,4)5/h6-8,12-13H,9-11H2,1-5H3
InChIKeyBBGDZNKQACSHEI-UHFFFAOYSA-N
MW471.96 g/mol
LogP3.18
Rot. Bonds5

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 55544502) has the molecular formula C20H26ClN3O6S and a molecular weight of 471.96 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID55544502
Molecular FormulaC20H26ClN3O6S
Molecular Weight471.96 g/mol
Exact Mass471.12
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OCc3nc(C(C)(C)C)no3)ccc2Cl)CC(C)O1
InChIInChI=1S/C20H26ClN3O6S/c1-12-9-24(10-13(2)29-12)31(26,27)16-8-14(6-7-15(16)21)18(25)28-11-17-22-19(23-30-17)20(3,4)5/h6-8,12-13H,9-11H2,1-5H3
InChIKeyBBGDZNKQACSHEI-UHFFFAOYSA-N
XLogP3.18
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975531
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552941
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4832794
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975530
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 30927370
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 55544502) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cc(C(=O)OCc3nc(C(C)(C)C)no3)ccc2Cl)CC(C)O1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is BBGDZNKQACSHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O6S/c1-12-9-24(10-13(2)29-12)31(26,27)16-8-14(6-7-15(16)21)18(25)28-11-17-22-19(23-30-17)20(3,4)5/h6-8,12-13H,9-11H2,1-5H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 471.96 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 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 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 55544502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).