2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole

C15H13N3O4S — CID 3269393

IUPAC2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1c(C)nc2ccccc21
InChIInChI=1S/C15H13N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3
InChIKeyILVCPQPMRPHZSG-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole

2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole (PubChem CID 3269393) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole
PubChem CID3269393
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1c(C)nc2ccccc21
InChIInChI=1S/C15H13N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3
InChIKeyILVCPQPMRPHZSG-UHFFFAOYSA-N
XLogP2.80
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole 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 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole?
The IUPAC name of 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole (CID 3269393) is 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1c(C)nc2ccccc21.
What is the InChIKey of 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole?
The InChIKey is ILVCPQPMRPHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-10-7-8-12(18(19)20)9-15(10)23(21,22)17-11(2)16-13-5-3-4-6-14(13)17/h3-9H,1-2H3.
What are the key properties of 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole?
2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole has a molecular weight of 331.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-5-nitrophenyl)sulfonylbenzimidazole is sourced from PubChem (CID 3269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).