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

C22H23N3O6S — CID 16528770

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)cc1
InChIInChI=1S/C22H23N3O6S/c1-15-3-6-17(7-4-15)21-23-20(31-24-21)14-30-22(26)19-13-18(8-5-16(19)2)32(27,28)25-9-11-29-12-10-25/h3-8,13H,9-12,14H2,1-2H3
InChIKeyRPNPNVIFPYJQHZ-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.73
Rot. Bonds6

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

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528770) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16528770
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)cc1
InChIInChI=1S/C22H23N3O6S/c1-15-3-6-17(7-4-15)21-23-20(31-24-21)14-30-22(26)19-13-18(8-5-16(19)2)32(27,28)25-9-11-29-12-10-25/h3-8,13H,9-12,14H2,1-2H3
InChIKeyRPNPNVIFPYJQHZ-UHFFFAOYSA-N
XLogP2.73
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55500404
(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 47035280
(5-methyl-1,2-oxazol-3-yl)methyl 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 7644571
4-[4-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 46329228
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 16528770) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RPNPNVIFPYJQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-15-3-6-17(7-4-15)21-23-20(31-24-21)14-30-22(26)19-13-18(8-5-16(19)2)32(27,28)25-9-11-29-12-10-25/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 457.51 g/mol, XLogP of 2.73, 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 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).