[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate

C12H12N2O8S — CID 55730432

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C12H12N2O8S/c1-13(2)23(18,19)11-6-3-8(21-11)7-20-12(15)9-4-5-10(22-9)14(16)17/h3-6H,7H2,1-2H3
InChIKeyWSZGJVZKFXFRJW-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.39
Rot. Bonds6

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate (PubChem CID 55730432) has the molecular formula C12H12N2O8S and a molecular weight of 344.30 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
PubChem CID55730432
Molecular FormulaC12H12N2O8S
Molecular Weight344.30 g/mol
Exact Mass344.03
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C12H12N2O8S/c1-13(2)23(18,19)11-6-3-8(21-11)7-20-12(15)9-4-5-10(22-9)14(16)17/h3-6H,7H2,1-2H3
InChIKeyWSZGJVZKFXFRJW-UHFFFAOYSA-N
XLogP1.39
TPSA133.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55730894
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2375919
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 55733852
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(dimethylamino)benzoate
CID 55730706
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(trifluoromethyl)benzoate
CID 55730864
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 55730900
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-phenoxybenzoate
CID 55730810
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 55730273
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2,4-dimethoxybenzoate
CID 55730705

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate (CID 55730432) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate is CN(C)S(=O)(=O)c1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate?
The InChIKey is WSZGJVZKFXFRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8S/c1-13(2)23(18,19)11-6-3-8(21-11)7-20-12(15)9-4-5-10(22-9)14(16)17/h3-6H,7H2,1-2H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 55730432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).