[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate

C21H21N3O6S — CID 16521576

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1
InChIInChI=1S/C21H21N3O6S/c1-15-5-7-16(8-6-15)20-22-19(30-23-20)14-29-21(25)17-3-2-4-18(13-17)31(26,27)24-9-11-28-12-10-24/h2-8,13H,9-12,14H2,1H3
InChIKeyWIKADRHLVXRRRZ-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.42
Rot. Bonds6

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521576) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521576
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1
InChIInChI=1S/C21H21N3O6S/c1-15-5-7-16(8-6-15)20-22-19(30-23-20)14-29-21(25)17-3-2-4-18(13-17)31(26,27)24-9-11-28-12-10-24/h2-8,13H,9-12,14H2,1H3
InChIKeyWIKADRHLVXRRRZ-UHFFFAOYSA-N
XLogP2.42
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 30927370
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55500404
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521683
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 42887002
furan-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 1043465

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate (CID 16521576) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WIKADRHLVXRRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15-5-7-16(8-6-15)20-22-19(30-23-20)14-29-21(25)17-3-2-4-18(13-17)31(26,27)24-9-11-28-12-10-24/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).