[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate

C14H13N3O9S — CID 55644003

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)o1
InChIInChI=1S/C14H13N3O9S/c1-24-11-6-8(17(20)21)2-3-9(11)16-12(18)7-25-14(19)10-4-5-13(26-10)27(15,22)23/h2-6H,7H2,1H3,(H,16,18)(H2,15,22,23)
InChIKeyDIDNGMXUQUHXDE-UHFFFAOYSA-N
MW399.34 g/mol
LogP0.64
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate (PubChem CID 55644003) has the molecular formula C14H13N3O9S and a molecular weight of 399.34 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
PubChem CID55644003
Molecular FormulaC14H13N3O9S
Molecular Weight399.34 g/mol
Exact Mass399.04
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)o1
InChIInChI=1S/C14H13N3O9S/c1-24-11-6-8(17(20)21)2-3-9(11)16-12(18)7-25-14(19)10-4-5-13(26-10)27(15,22)23/h2-6H,7H2,1H3,(H,16,18)(H2,15,22,23)
InChIKeyDIDNGMXUQUHXDE-UHFFFAOYSA-N
XLogP0.64
TPSA181.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-2-[(4-sulfamoylphenyl)methylamino]acetamide
CID 17066746
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643701
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate (CID 55644003) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)o1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
The InChIKey is DIDNGMXUQUHXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O9S/c1-24-11-6-8(17(20)21)2-3-9(11)16-12(18)7-25-14(19)10-4-5-13(26-10)27(15,22)23/h2-6H,7H2,1H3,(H,16,18)(H2,15,22,23).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate has a molecular weight of 399.34 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 55644003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).