1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole

C12H13Br3N2O2S — CID 20741069

IUPAC1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
SMILESCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2cc(C)c(C)cc21
InChIInChI=1S/C12H13Br3N2O2S/c1-4-17-10-6-8(3)7(2)5-9(10)16-11(17)20(18,19)12(13,14)15/h5-6H,4H2,1-3H3
InChIKeyOQBJIPWWPCEIRA-UHFFFAOYSA-N
MW489.03 g/mol
LogP4.24
Rot. Bonds2

About 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole

1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole (PubChem CID 20741069) has the molecular formula C12H13Br3N2O2S and a molecular weight of 489.03 g/mol. Its IUPAC name is 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
PubChem CID20741069
Molecular FormulaC12H13Br3N2O2S
Molecular Weight489.03 g/mol
Exact Mass485.82
IUPAC Name1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
SMILESCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2cc(C)c(C)cc21
InChIInChI=1S/C12H13Br3N2O2S/c1-4-17-10-6-8(3)7(2)5-9(10)16-11(17)20(18,19)12(13,14)15/h5-6H,4H2,1-3H3
InChIKeyOQBJIPWWPCEIRA-UHFFFAOYSA-N
XLogP4.24
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.03
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole 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

1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741068
1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid
CID 22887797
2,5,6-trimethyl-1-propylbenzimidazole
CID 23609987
N,4-diethyl-6,7-dimethyl-3-oxoquinoxaline-2-carboxamide
CID 53016085
5,6-dimethyl-1-propylbenzimidazol-2-amine
CID 82359039
2-ethyl-5,6-dimethyl-1-propylbenzimidazole
CID 143667898
1-ethyl-6-fluoro-2,5-dimethylbenzimidazole
CID 162381509
1-heptyl-5,6-dimethylbenzimidazol-2-amine
CID 82359044
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetic acid
CID 62336744
4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
2-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)ethanol
CID 82149314
5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid
CID 25239345

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole?
The IUPAC name of 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole (CID 20741069) is 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole.
What is the SMILES notation for 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole?
The canonical SMILES for 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole is CCn1c(S(=O)(=O)C(Br)(Br)Br)nc2cc(C)c(C)cc21.
What is the InChIKey of 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole?
The InChIKey is OQBJIPWWPCEIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N2O2S/c1-4-17-10-6-8(3)7(2)5-9(10)16-11(17)20(18,19)12(13,14)15/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole?
1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole has a molecular weight of 489.03 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole is sourced from PubChem (CID 20741069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).