N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide

C11H12N4O4S — CID 64531322

IUPACN-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c1-8-2-3-9(6-10(8)15(16)17)20(18,19)14-7-11-12-4-5-13-11/h2-6,14H,7H2,1H3,(H,12,13)
InChIKeyYFQJKMIPVJATKC-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.10
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide

N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 64531322) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID64531322
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c1-8-2-3-9(6-10(8)15(16)17)20(18,19)14-7-11-12-4-5-13-11/h2-6,14H,7H2,1H3,(H,12,13)
InChIKeyYFQJKMIPVJATKC-UHFFFAOYSA-N
XLogP1.10
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
3-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82847849
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113168
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
3-bromo-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64531330
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide (CID 64531322) is N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is YFQJKMIPVJATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-8-2-3-9(6-10(8)15(16)17)20(18,19)14-7-11-12-4-5-13-11/h2-6,14H,7H2,1H3,(H,12,13).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 64531322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).