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

C17H17NO5S — CID 7725213

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C17H17NO5S/c1-12-6-5-7-13(10-12)18-16(19)11-23-17(20)14-8-3-4-9-15(14)24(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyYZKCDXSPWYVFST-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.19
Rot. Bonds5

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

[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 7725213) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID7725213
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C17H17NO5S/c1-12-6-5-7-13(10-12)18-16(19)11-23-17(20)14-8-3-4-9-15(14)24(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyYZKCDXSPWYVFST-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-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
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[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806936
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
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[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 7725213) is [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is Cc1cccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is YZKCDXSPWYVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-6-5-7-13(10-12)18-16(19)11-23-17(20)14-8-3-4-9-15(14)24(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-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-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7725213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).