[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

C17H17NO6S — CID 2670914

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H17NO6S/c1-23-14-5-3-4-13(10-14)18-16(19)11-24-17(20)12-6-8-15(9-7-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyDPEYMNMUIYACTF-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.89
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2670914) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2670914
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H17NO6S/c1-23-14-5-3-4-13(10-14)18-16(19)11-24-17(20)12-6-8-15(9-7-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyDPEYMNMUIYACTF-UHFFFAOYSA-N
XLogP1.89
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(3-methoxyanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753749
[2-(3-methoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706242
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
(2-benzamido-2-oxoethyl) 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538923
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2670914) is [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is COc1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is DPEYMNMUIYACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-14-5-3-4-13(10-14)18-16(19)11-24-17(20)12-6-8-15(9-7-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 363.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2670914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).