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

C17H17NO6S — CID 2528834

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H17NO6S/c1-23-14-8-6-13(7-9-14)18-16(19)11-24-17(20)12-4-3-5-15(10-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyALXRVWDOPUPBIK-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.89
Rot. Bonds6

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

[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528834) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528834
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H17NO6S/c1-23-14-8-6-13(7-9-14)18-16(19)11-24-17(20)12-4-3-5-15(10-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyALXRVWDOPUPBIK-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

[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528834) is [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is COc1ccc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is ALXRVWDOPUPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-14-8-6-13(7-9-14)18-16(19)11-24-17(20)12-4-3-5-15(10-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-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-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).