1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol

C16H14BrClFN3O3S — CID 21114168

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClFN3O3S/c1-26(24,25)6-13(23)9-5-12-16(21-7-20-12)14(19)15(9)22-11-3-2-8(17)4-10(11)18/h2-5,7,13,22-23H,6H2,1H3,(H,20,21)
InChIKeyLZRPGBQBPGLKTG-UHFFFAOYSA-N
MW462.73 g/mol
LogP3.94
Rot. Bonds5

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol (PubChem CID 21114168) has the molecular formula C16H14BrClFN3O3S and a molecular weight of 462.73 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol
PubChem CID21114168
Molecular FormulaC16H14BrClFN3O3S
Molecular Weight462.73 g/mol
Exact Mass460.96
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClFN3O3S/c1-26(24,25)6-13(23)9-5-12-16(21-7-20-12)14(19)15(9)22-11-3-2-8(17)4-10(11)18/h2-5,7,13,22-23H,6H2,1H3,(H,20,21)
InChIKeyLZRPGBQBPGLKTG-UHFFFAOYSA-N
XLogP3.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol (CID 21114168) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol is CS(=O)(=O)CC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol?
The InChIKey is LZRPGBQBPGLKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN3O3S/c1-26(24,25)6-13(23)9-5-12-16(21-7-20-12)14(19)15(9)22-11-3-2-8(17)4-10(11)18/h2-5,7,13,22-23H,6H2,1H3,(H,20,21).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol has a molecular weight of 462.73 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol is sourced from PubChem (CID 21114168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).