N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide

C12H14BrClFN3O2S — CID 66086336

IUPACN-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCC(Cl)c1nc2cc(Br)c(F)cc2n1CCNS(C)(=O)=O
InChIInChI=1S/C12H14BrClFN3O2S/c1-7(14)12-17-10-5-8(13)9(15)6-11(10)18(12)4-3-16-21(2,19)20/h5-7,16H,3-4H2,1-2H3
InChIKeyOYMUOIILZVDKJG-UHFFFAOYSA-N
MW398.69 g/mol
LogP2.79
Rot. Bonds5

About N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide

N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide (PubChem CID 66086336) has the molecular formula C12H14BrClFN3O2S and a molecular weight of 398.69 g/mol. Its IUPAC name is N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
PubChem CID66086336
Molecular FormulaC12H14BrClFN3O2S
Molecular Weight398.69 g/mol
Exact Mass396.97
IUPAC NameN-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
SMILESCC(Cl)c1nc2cc(Br)c(F)cc2n1CCNS(C)(=O)=O
InChIInChI=1S/C12H14BrClFN3O2S/c1-7(14)12-17-10-5-8(13)9(15)6-11(10)18(12)4-3-16-21(2,19)20/h5-7,16H,3-4H2,1-2H3
InChIKeyOYMUOIILZVDKJG-UHFFFAOYSA-N
XLogP2.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667671
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
N-[3-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propyl]methanesulfonamide
CID 106339215
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
CID 116738639
N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339107
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667669
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 66087504

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide (CID 66086336) is N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide is CC(Cl)c1nc2cc(Br)c(F)cc2n1CCNS(C)(=O)=O.
What is the InChIKey of N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is OYMUOIILZVDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN3O2S/c1-7(14)12-17-10-5-8(13)9(15)6-11(10)18(12)4-3-16-21(2,19)20/h5-7,16H,3-4H2,1-2H3.
What are the key properties of N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide?
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 398.69 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 66086336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).