6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid

C17H14BrClFN3O4S — CID 11466009

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIInChI=1S/C17H14BrClFN3O4S/c1-28(26,27)5-4-23-8-21-16-13(23)7-10(17(24)25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22H,4-5H2,1H3,(H,24,25)
InChIKeyCUBLJZPTERGPFD-UHFFFAOYSA-N
MW490.74 g/mol
LogP4.08
Rot. Bonds6

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid

6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid (PubChem CID 11466009) has the molecular formula C17H14BrClFN3O4S and a molecular weight of 490.74 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
PubChem CID11466009
Molecular FormulaC17H14BrClFN3O4S
Molecular Weight490.74 g/mol
Exact Mass488.96
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIInChI=1S/C17H14BrClFN3O4S/c1-28(26,27)5-4-23-8-21-16-13(23)7-10(17(24)25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22H,4-5H2,1H3,(H,24,25)
InChIKeyCUBLJZPTERGPFD-UHFFFAOYSA-N
XLogP4.08
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
6-(2-chloro-4-iodoanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid;N-methoxycyclopropanamine
CID 174472540
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 89134708
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
CID 130253063
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
sodium;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate;4-bromo-2-chloro-1-iodobenzene;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 160696174
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid (CID 11466009) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid is CS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
The InChIKey is CUBLJZPTERGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN3O4S/c1-28(26,27)5-4-23-8-21-16-13(23)7-10(17(24)25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22H,4-5H2,1H3,(H,24,25).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 490.74 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11466009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).