diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate

C17H19N3O9S — CID 108776162

IUPACdiethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1C(=O)OCC
InChIInChI=1S/C17H19N3O9S/c1-4-27-16(21)13-9(3)29-15(14(13)17(22)28-5-2)19-11-7-6-10(30(18,25)26)8-12(11)20(23)24/h6-8,19H,4-5H2,1-3H3,(H2,18,25,26)
InChIKeyWXHHOZRKAWDGHU-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.24
Rot. Bonds8

About diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate

diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate (PubChem CID 108776162) has the molecular formula C17H19N3O9S and a molecular weight of 441.42 g/mol. Its IUPAC name is diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate
PubChem CID108776162
Molecular FormulaC17H19N3O9S
Molecular Weight441.42 g/mol
Exact Mass441.08
IUPAC Namediethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1C(=O)OCC
InChIInChI=1S/C17H19N3O9S/c1-4-27-16(21)13-9(3)29-15(14(13)17(22)28-5-2)19-11-7-6-10(30(18,25)26)8-12(11)20(23)24/h6-8,19H,4-5H2,1-3H3,(H2,18,25,26)
InChIKeyWXHHOZRKAWDGHU-UHFFFAOYSA-N
XLogP2.24
TPSA181.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
CID 108778443
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15993511
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
3-nitro-4-(2-nonan-2-ylidenehydrazinyl)benzenesulfonamide
CID 4213046

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate (CID 108776162) is diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate?
The InChIKey is WXHHOZRKAWDGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O9S/c1-4-27-16(21)13-9(3)29-15(14(13)17(22)28-5-2)19-11-7-6-10(30(18,25)26)8-12(11)20(23)24/h6-8,19H,4-5H2,1-3H3,(H2,18,25,26).
What are the key properties of diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate?
diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate has a molecular weight of 441.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate is sourced from PubChem (CID 108776162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).