[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C17H15N3O9S — CID 55730660

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)o1
InChIInChI=1S/C17H15N3O9S/c1-18(2)30(26,27)14-7-6-10(29-14)9-28-13(21)8-19-16(22)11-4-3-5-12(20(24)25)15(11)17(19)23/h3-7H,8-9H2,1-2H3
InChIKeyFAJREBNWARNTJX-UHFFFAOYSA-N
MW437.39 g/mol
LogP0.78
Rot. Bonds7

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 55730660) has the molecular formula C17H15N3O9S and a molecular weight of 437.39 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID55730660
Molecular FormulaC17H15N3O9S
Molecular Weight437.39 g/mol
Exact Mass437.05
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)o1
InChIInChI=1S/C17H15N3O9S/c1-18(2)30(26,27)14-7-6-10(29-14)9-28-13(21)8-19-16(22)11-4-3-5-12(20(24)25)15(11)17(19)23/h3-7H,8-9H2,1-2H3
InChIKeyFAJREBNWARNTJX-UHFFFAOYSA-N
XLogP0.78
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8521777
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46606272
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2707349
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 55730660) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is CN(C)S(=O)(=O)c1ccc(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is FAJREBNWARNTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O9S/c1-18(2)30(26,27)14-7-6-10(29-14)9-28-13(21)8-19-16(22)11-4-3-5-12(20(24)25)15(11)17(19)23/h3-7H,8-9H2,1-2H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 437.39 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 55730660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).