[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate

C17H21NO8S — CID 90080826

IUPAC[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
SMILESCCS(=O)(=O)N(C)c1oc(-c2c(OC)cccc2OC)c(O)c1OC(C)=O
InChIInChI=1S/C17H21NO8S/c1-6-27(21,22)18(3)17-16(25-10(2)19)14(20)15(26-17)13-11(23-4)8-7-9-12(13)24-5/h7-9,20H,6H2,1-5H3
InChIKeyFJALCGKPJFJDKO-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.38
Rot. Bonds7

About [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate

[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate (PubChem CID 90080826) has the molecular formula C17H21NO8S and a molecular weight of 399.42 g/mol. Its IUPAC name is [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
PubChem CID90080826
Molecular FormulaC17H21NO8S
Molecular Weight399.42 g/mol
Exact Mass399.10
IUPAC Name[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
SMILESCCS(=O)(=O)N(C)c1oc(-c2c(OC)cccc2OC)c(O)c1OC(C)=O
InChIInChI=1S/C17H21NO8S/c1-6-27(21,22)18(3)17-16(25-10(2)19)14(20)15(26-17)13-11(23-4)8-7-9-12(13)24-5/h7-9,20H,6H2,1-5H3
InChIKeyFJALCGKPJFJDKO-UHFFFAOYSA-N
XLogP2.38
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(2,6-difluorophenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90081671
[5-(3-chlorophenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90082153
[5-(2,6-dimethoxyphenyl)-4-hydroxy-2-(propylsulfonylamino)furan-3-yl] acetate
CID 90080827
[5-(2,4-difluorophenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90081886
[5-(2,3-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
CID 174753565
[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123361953
(2-methoxy-6-propylphenyl) acetate
CID 170893292
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
[3-acetyloxy-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-2-yl]carbamic acid
CID 152514048
N-[3-hydroxy-5-(2-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]-N-methylethanesulfonamide
CID 174753590
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate?
The IUPAC name of [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate (CID 90080826) is [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate.
What is the SMILES notation for [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate?
The canonical SMILES for [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate is CCS(=O)(=O)N(C)c1oc(-c2c(OC)cccc2OC)c(O)c1OC(C)=O.
What is the InChIKey of [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate?
The InChIKey is FJALCGKPJFJDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO8S/c1-6-27(21,22)18(3)17-16(25-10(2)19)14(20)15(26-17)13-11(23-4)8-7-9-12(13)24-5/h7-9,20H,6H2,1-5H3.
What are the key properties of [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate?
[5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate has a molecular weight of 399.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate is sourced from PubChem (CID 90080826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).