phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C20H21NO7S — CID 1107085

IUPACphenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21NO7S/c1-26-18-8-7-16(13-19(18)29(24,25)21-9-11-27-12-10-21)20(23)28-14-17(22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyMHCZIQNTXMSDIJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.76
Rot. Bonds7

About phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1107085) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namephenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1107085
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namephenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21NO7S/c1-26-18-8-7-16(13-19(18)29(24,25)21-9-11-27-12-10-21)20(23)28-14-17(22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyMHCZIQNTXMSDIJ-UHFFFAOYSA-N
XLogP1.76
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4845868
2-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]-2-oxoethyl 3,4-dimethoxybenzoate
CID 3244303
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
4-(2-{[N-(phenylsulfonyl)glycyl]oxy}acetyl)phenyl benzoate
CID 1617983
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2363440
[2-(Cyclopropylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2488458
3-(Diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester
CID 2562489
(2,5-Dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
(2-Fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596367
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-hydroxybenzoate
CID 2640327

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 1107085) is phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MHCZIQNTXMSDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-26-18-8-7-16(13-19(18)29(24,25)21-9-11-27-12-10-21)20(23)28-14-17(22)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 419.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1107085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).