[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate

C18H23NO8S — CID 174753565

IUPAC[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCS(=O)(=O)N(C)C1=C(OC(C)=O)C(=O)C(C)(c2cccc(OC)c2OC)O1
InChIInChI=1S/C18H23NO8S/c1-7-28(22,23)19(4)17-15(26-11(2)20)16(21)18(3,27-17)12-9-8-10-13(24-5)14(12)25-6/h8-10H,7H2,1-6H3
InChIKeyJUYLDNHDLRFFGT-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.53
Rot. Bonds7

About [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate

[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 174753565) has the molecular formula C18H23NO8S and a molecular weight of 413.45 g/mol. Its IUPAC name is [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID174753565
Molecular FormulaC18H23NO8S
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCS(=O)(=O)N(C)C1=C(OC(C)=O)C(=O)C(C)(c2cccc(OC)c2OC)O1
InChIInChI=1S/C18H23NO8S/c1-7-28(22,23)19(4)17-15(26-11(2)20)16(21)18(3,27-17)12-9-8-10-13(24-5)14(12)25-6/h8-10H,7H2,1-6H3
InChIKeyJUYLDNHDLRFFGT-UHFFFAOYSA-N
XLogP1.53
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-hydroxy-5-(2-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
CID 174753590
[2-(methanesulfonamido)-5-(2-methoxyphenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834161
[2-(benzenesulfonamido)-5-(2-methoxyphenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834171
[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90080826
(2-methoxy-6-propylphenyl) acetate
CID 170893292
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
[5-(2,5-dimethoxyphenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834386
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
N-[5-(4-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
CID 175463080
[2-(benzenesulfonamido)-5-methyl-4-oxo-5-quinolin-4-ylfuran-3-yl] acetate
CID 140834438
[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834024
[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate
CID 130318795

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate (CID 174753565) is [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate is CCS(=O)(=O)N(C)C1=C(OC(C)=O)C(=O)C(C)(c2cccc(OC)c2OC)O1.
What is the InChIKey of [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is JUYLDNHDLRFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO8S/c1-7-28(22,23)19(4)17-15(26-11(2)20)16(21)18(3,27-17)12-9-8-10-13(24-5)14(12)25-6/h8-10H,7H2,1-6H3.
What are the key properties of [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate?
[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 413.45 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 174753565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).