[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C19H21NO6S — CID 8955982

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H21NO6S/c1-25-17-9-4-3-6-14(17)10-11-19(22)26-13-18(21)20-15-7-5-8-16(12-15)27(2,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeySKJNOOGRXBWXHP-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.21
Rot. Bonds8

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 8955982) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID8955982
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H21NO6S/c1-25-17-9-4-3-6-14(17)10-11-19(22)26-13-18(21)20-15-7-5-8-16(12-15)27(2,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeySKJNOOGRXBWXHP-UHFFFAOYSA-N
XLogP2.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871124
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
3-(2,3-dimethoxyphenyl)-N-(3-methylsulfonylphenyl)propanamide
CID 9072555
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871018
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871120
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 8741259
[2-(3-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7523992
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
CID 8970808
[2-(2-chloroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871123
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731140
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 8955982) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is SKJNOOGRXBWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-25-17-9-4-3-6-14(17)10-11-19(22)26-13-18(21)20-15-7-5-8-16(12-15)27(2,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 391.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 8955982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).