4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide

C12H10N4O6S — CID 3132237

IUPAC4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O6S/c1-8-11(15(17)18)6-10(7-12(8)16(19)20)23(21,22)14-9-2-4-13-5-3-9/h2-7H,1H3,(H,13,14)
InChIKeyHPKIMRNVIHQBAJ-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.01
Rot. Bonds5

About 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide

4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide (PubChem CID 3132237) has the molecular formula C12H10N4O6S and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide
PubChem CID3132237
Molecular FormulaC12H10N4O6S
Molecular Weight338.30 g/mol
Exact Mass338.03
IUPAC Name4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O6S/c1-8-11(15(17)18)6-10(7-12(8)16(19)20)23(21,22)14-9-2-4-13-5-3-9/h2-7H,1H3,(H,13,14)
InChIKeyHPKIMRNVIHQBAJ-UHFFFAOYSA-N
XLogP2.01
TPSA145.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide 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 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide (CID 3132237) is 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide?
The InChIKey is HPKIMRNVIHQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6S/c1-8-11(15(17)18)6-10(7-12(8)16(19)20)23(21,22)14-9-2-4-13-5-3-9/h2-7H,1H3,(H,13,14).
What are the key properties of 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide?
4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide has a molecular weight of 338.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-pyridin-4-ylbenzenesulfonamide is sourced from PubChem (CID 3132237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).