6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid

C18H15BrClFN2O4S — CID 58324337

IUPAC6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIInChI=1S/C18H15BrClFN2O4S/c1-28(26,27)5-4-23-9-22-17-15(23)8-13(18(24)25)12(16(17)21)6-10-2-3-11(19)7-14(10)20/h2-3,7-9H,4-6H2,1H3,(H,24,25)
InChIKeyYNLJZYYSVYXOCW-UHFFFAOYSA-N
MW489.75 g/mol
LogP3.92
Rot. Bonds6

About 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid

6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid (PubChem CID 58324337) has the molecular formula C18H15BrClFN2O4S and a molecular weight of 489.75 g/mol. Its IUPAC name is 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
PubChem CID58324337
Molecular FormulaC18H15BrClFN2O4S
Molecular Weight489.75 g/mol
Exact Mass487.96
IUPAC Name6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIInChI=1S/C18H15BrClFN2O4S/c1-28(26,27)5-4-23-9-22-17-15(23)8-13(18(24)25)12(16(17)21)6-10-2-3-11(19)7-14(10)20/h2-3,7-9H,4-6H2,1H3,(H,24,25)
InChIKeyYNLJZYYSVYXOCW-UHFFFAOYSA-N
XLogP3.92
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
2-amino-1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]ethanone;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;5-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine;6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;methyl 6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylate
CID 158206967
sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 161225692
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
1-[3-[2-(benzenesulfonyl)ethyl]-6-[(4-bromo-2-methylphenyl)methyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324338
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 58324311
6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine
CID 174472540
4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
CID 59636559
6-(4-bromo-2-chlorophenoxy)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
CID 141164513
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324272

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid (CID 58324337) is 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid is CS(=O)(=O)CCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)O)cc21.
What is the InChIKey of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
The InChIKey is YNLJZYYSVYXOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClFN2O4S/c1-28(26,27)5-4-23-9-22-17-15(23)8-13(18(24)25)12(16(17)21)6-10-2-3-11(19)7-14(10)20/h2-3,7-9H,4-6H2,1H3,(H,24,25).
What are the key properties of 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 489.75 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 58324337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).