(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C21H25NO5S — CID 8661132

IUPAC(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C21H25NO5S/c1-15-7-4-5-8-19(15)14-26-21(23)18-9-6-10-20(11-18)28(24,25)22-12-16(2)27-17(3)13-22/h4-11,16-17H,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyTUCRDJOGLCSSAY-IRXDYDNUSA-N
MW403.50 g/mol
LogP3.15
Rot. Bonds5

About (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 8661132) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID8661132
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C21H25NO5S/c1-15-7-4-5-8-19(15)14-26-21(23)18-9-6-10-20(11-18)28(24,25)22-12-16(2)27-17(3)13-22/h4-11,16-17H,12-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyTUCRDJOGLCSSAY-IRXDYDNUSA-N
XLogP3.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4885543
(7-hydroxy-2-oxochromen-4-yl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40619686
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462652
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 8661132) is (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is TUCRDJOGLCSSAY-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15-7-4-5-8-19(15)14-26-21(23)18-9-6-10-20(11-18)28(24,25)22-12-16(2)27-17(3)13-22/h4-11,16-17H,12-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 8661132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).