2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole

C13H15ClFIN2O2S — CID 66095905

IUPAC2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CCCS(C)(=O)=O
InChIInChI=1S/C13H15ClFIN2O2S/c1-8(14)13-17-11-7-10(16)9(15)6-12(11)18(13)4-3-5-21(2,19)20/h6-8H,3-5H2,1-2H3
InChIKeyHFSRPXXGABWMRP-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.51
Rot. Bonds5

About 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole

2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 66095905) has the molecular formula C13H15ClFIN2O2S and a molecular weight of 444.70 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID66095905
Molecular FormulaC13H15ClFIN2O2S
Molecular Weight444.70 g/mol
Exact Mass443.96
IUPAC Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CCCS(C)(=O)=O
InChIInChI=1S/C13H15ClFIN2O2S/c1-8(14)13-17-11-7-10(16)9(15)6-12(11)18(13)4-3-5-21(2,19)20/h6-8H,3-5H2,1-2H3
InChIKeyHFSRPXXGABWMRP-UHFFFAOYSA-N
XLogP3.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 66093646
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
CID 66101591
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole (CID 66095905) is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole is CC(Cl)c1nc2cc(I)c(F)cc2n1CCCS(C)(=O)=O.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is HFSRPXXGABWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFIN2O2S/c1-8(14)13-17-11-7-10(16)9(15)6-12(11)18(13)4-3-5-21(2,19)20/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 444.70 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 66095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).