[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C18H19NO5S — CID 7753162

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-13-4-3-5-16(10-13)19-17(20)11-24-18(21)15-8-6-14(7-9-15)12-25(2,22)23/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyUAEXNFDHPYOYQV-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.34
Rot. Bonds6

About [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753162) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753162
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-13-4-3-5-16(10-13)19-17(20)11-24-18(21)15-8-6-14(7-9-15)12-25(2,22)23/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyUAEXNFDHPYOYQV-UHFFFAOYSA-N
XLogP2.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943342
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612551
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373696

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753162) is [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is UAEXNFDHPYOYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13-4-3-5-16(10-13)19-17(20)11-24-18(21)15-8-6-14(7-9-15)12-25(2,22)23/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.34, 6 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] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).