N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide

C11H12N4O5S2 — CID 101431746

IUPACN-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide
SMILESCn1ccnc1S(C)(=O)=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O5S2/c1-14-8-7-12-11(14)21(2,18)13-22(19,20)10-5-3-9(4-6-10)15(16)17/h3-8H,1-2H3
InChIKeyTWRHBCKQVIFVKQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.17
Rot. Bonds4

About N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide

N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide (PubChem CID 101431746) has the molecular formula C11H12N4O5S2 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide
PubChem CID101431746
Molecular FormulaC11H12N4O5S2
Molecular Weight344.37 g/mol
Exact Mass344.02
IUPAC NameN-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide
SMILESCn1ccnc1S(C)(=O)=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O5S2/c1-14-8-7-12-11(14)21(2,18)13-22(19,20)10-5-3-9(4-6-10)15(16)17/h3-8H,1-2H3
InChIKeyTWRHBCKQVIFVKQ-UHFFFAOYSA-N
XLogP1.17
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide (CID 101431746) is N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide is Cn1ccnc1S(C)(=O)=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide?
The InChIKey is TWRHBCKQVIFVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S2/c1-14-8-7-12-11(14)21(2,18)13-22(19,20)10-5-3-9(4-6-10)15(16)17/h3-8H,1-2H3.
What are the key properties of N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide?
N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide has a molecular weight of 344.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(1-methylimidazol-2-yl)-oxo-λ6-sulfanylidene]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101431746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).