[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate

C17H17NO5S — CID 2528821

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H17NO5S/c1-12-6-3-4-9-15(12)18-16(19)11-23-17(20)13-7-5-8-14(10-13)24(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyNQIYBBFHXNLZTP-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.19
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528821) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528821
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H17NO5S/c1-12-6-3-4-9-15(12)18-16(19)11-23-17(20)13-7-5-8-14(10-13)24(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyNQIYBBFHXNLZTP-UHFFFAOYSA-N
XLogP2.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528821) is [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is Cc1ccccc1NC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is NQIYBBFHXNLZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-6-3-4-9-15(12)18-16(19)11-23-17(20)13-7-5-8-14(10-13)24(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 347.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).