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

C13H15ClFIN2O2S — CID 66095904

IUPAC2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H15ClFIN2O2S/c1-21(19,20)6-2-5-18-12-7-9(15)10(16)8-11(12)17-13(18)3-4-14/h7-8H,2-6H2,1H3
InChIKeyFFUJYWLBFAFKSU-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.00
Rot. Bonds6

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

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 66095904) has the molecular formula C13H15ClFIN2O2S and a molecular weight of 444.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID66095904
Molecular FormulaC13H15ClFIN2O2S
Molecular Weight444.70 g/mol
Exact Mass443.96
IUPAC Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H15ClFIN2O2S/c1-21(19,20)6-2-5-18-12-7-9(15)10(16)8-11(12)17-13(18)3-4-14/h7-8H,2-6H2,1H3
InChIKeyFFUJYWLBFAFKSU-UHFFFAOYSA-N
XLogP3.00
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.00
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)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
2-(2-chloroethyl)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699532
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
CID 66095889
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-iodophenyl)benzimidazole
CID 66093008

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole (CID 66095904) is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole is CS(=O)(=O)CCCn1c(CCCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is FFUJYWLBFAFKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFIN2O2S/c1-21(19,20)6-2-5-18-12-7-9(15)10(16)8-11(12)17-13(18)3-4-14/h7-8H,2-6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole?
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 444.70 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 66095904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).