4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

C12H11N3O5S — CID 5364312

IUPAC4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C12H11N3O5S/c1-9-2-5-11(6-3-9)21(18,19)14-13-8-10-4-7-12(20-10)15(16)17/h2-8,14H,1H3/b13-8-
InChIKeySSIYXPQTINJTLT-JYRVWZFOSA-N
MW309.30 g/mol
LogP1.81
Rot. Bonds5

About 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (PubChem CID 5364312) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
PubChem CID5364312
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C12H11N3O5S/c1-9-2-5-11(6-3-9)21(18,19)14-13-8-10-4-7-12(20-10)15(16)17/h2-8,14H,1H3/b13-8-
InChIKeySSIYXPQTINJTLT-JYRVWZFOSA-N
XLogP1.81
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (CID 5364312) is 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The InChIKey is SSIYXPQTINJTLT-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-9-2-5-11(6-3-9)21(18,19)14-13-8-10-4-7-12(20-10)15(16)17/h2-8,14H,1H3/b13-8-.
What are the key properties of 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide has a molecular weight of 309.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5364312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).