2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole

C13H15ClF2N2O2S — CID 115509367

IUPAC2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1CCCS(C)(=O)=O
InChIInChI=1S/C13H15ClF2N2O2S/c1-8(14)13-17-12-10(16)6-9(15)7-11(12)18(13)4-3-5-21(2,19)20/h6-8H,3-5H2,1-2H3
InChIKeyLFDKXFLETFDQHQ-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.05
Rot. Bonds5

About 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole

2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 115509367) has the molecular formula C13H15ClF2N2O2S and a molecular weight of 336.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID115509367
Molecular FormulaC13H15ClF2N2O2S
Molecular Weight336.79 g/mol
Exact Mass336.05
IUPAC Name2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1CCCS(C)(=O)=O
InChIInChI=1S/C13H15ClF2N2O2S/c1-8(14)13-17-12-10(16)6-9(15)7-11(12)18(13)4-3-5-21(2,19)20/h6-8H,3-5H2,1-2H3
InChIKeyLFDKXFLETFDQHQ-UHFFFAOYSA-N
XLogP3.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)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

4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-amine
CID 115508787
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
CID 115509407

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole (CID 115509367) is 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole is CC(Cl)c1nc2c(F)cc(F)cc2n1CCCS(C)(=O)=O.
What is the InChIKey of 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is LFDKXFLETFDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O2S/c1-8(14)13-17-12-10(16)6-9(15)7-11(12)18(13)4-3-5-21(2,19)20/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole?
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 336.79 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 115509367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).