[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C21H21NO6S — CID 8984095

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3cccc(S(C)(=O)=O)c3)coc2c1C
InChIInChI=1S/C21H21NO6S/c1-13-7-8-18-15(11-28-21(18)14(13)2)9-20(24)27-12-19(23)22-16-5-4-6-17(10-16)29(3,25)26/h4-8,10-11H,9,12H2,1-3H3,(H,22,23)
InChIKeyZADGVLYLSZDNRL-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.18
Rot. Bonds6

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 8984095) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID8984095
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3cccc(S(C)(=O)=O)c3)coc2c1C
InChIInChI=1S/C21H21NO6S/c1-13-7-8-18-15(11-28-21(18)14(13)2)9-20(24)27-12-19(23)22-16-5-4-6-17(10-16)29(3,25)26/h4-8,10-11H,9,12H2,1-3H3,(H,22,23)
InChIKeyZADGVLYLSZDNRL-UHFFFAOYSA-N
XLogP3.18
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617651
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617933
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 4841640
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617694
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617679
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617675
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617878
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
CID 8970808
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617659
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 8984095) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)Nc3cccc(S(C)(=O)=O)c3)coc2c1C.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is ZADGVLYLSZDNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-13-7-8-18-15(11-28-21(18)14(13)2)9-20(24)27-12-19(23)22-16-5-4-6-17(10-16)29(3,25)26/h4-8,10-11H,9,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 415.47 g/mol, XLogP of 3.18, 6 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] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8984095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).