[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol

C17H16BrClFN3O3S — CID 21114203

IUPAC[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol
SMILESCS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(CO)cc21
InChIInChI=1S/C17H16BrClFN3O3S/c1-27(25,26)5-4-23-9-21-17-14(23)6-10(8-24)16(15(17)20)22-13-3-2-11(18)7-12(13)19/h2-3,6-7,9,22,24H,4-5,8H2,1H3
InChIKeyHCCNKLPNFBDJJK-UHFFFAOYSA-N
MW476.76 g/mol
LogP3.87
Rot. Bonds6

About [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol

[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol (PubChem CID 21114203) has the molecular formula C17H16BrClFN3O3S and a molecular weight of 476.76 g/mol. Its IUPAC name is [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol
PubChem CID21114203
Molecular FormulaC17H16BrClFN3O3S
Molecular Weight476.76 g/mol
Exact Mass474.98
IUPAC Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol
SMILESCS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(CO)cc21
InChIInChI=1S/C17H16BrClFN3O3S/c1-27(25,26)5-4-23-9-21-17-14(23)6-10(8-24)16(15(17)20)22-13-3-2-11(18)7-12(13)19/h2-3,6-7,9,22,24H,4-5,8H2,1H3
InChIKeyHCCNKLPNFBDJJK-UHFFFAOYSA-N
XLogP3.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol?
The IUPAC name of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol (CID 21114203) is [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol.
What is the SMILES notation for [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol?
The canonical SMILES for [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol is CS(=O)(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(CO)cc21.
What is the InChIKey of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol?
The InChIKey is HCCNKLPNFBDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O3S/c1-27(25,26)5-4-23-9-21-17-14(23)6-10(8-24)16(15(17)20)22-13-3-2-11(18)7-12(13)19/h2-3,6-7,9,22,24H,4-5,8H2,1H3.
What are the key properties of [6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol?
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazol-5-yl]methanol has a molecular weight of 476.76 g/mol, XLogP of 3.87, 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)benzimidazol-5-yl]methanol is sourced from PubChem (CID 21114203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).