6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole

C24H20FN3O4S2 — CID 118382279

IUPAC6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole
SMILESCS(=O)(=O)CCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C24H20FN3O4S2/c1-33(29,30)12-11-24-26-21-10-7-16(13-22(21)27-24)20-15-28(23-14-17(25)8-9-19(20)23)34(31,32)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3,(H,26,27)
InChIKeyKGHDFKNVOZXQAD-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.15
Rot. Bonds6

About 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole

6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole (PubChem CID 118382279) has the molecular formula C24H20FN3O4S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole
PubChem CID118382279
Molecular FormulaC24H20FN3O4S2
Molecular Weight497.57 g/mol
Exact Mass497.09
IUPAC Name6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole
SMILESCS(=O)(=O)CCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1
InChIInChI=1S/C24H20FN3O4S2/c1-33(29,30)12-11-24-26-21-10-7-16(13-22(21)27-24)20-15-28(23-14-17(25)8-9-19(20)23)34(31,32)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3,(H,26,27)
InChIKeyKGHDFKNVOZXQAD-UHFFFAOYSA-N
XLogP4.15
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
6-ethylsulfonyl-2-(4-phenyl-2-pyridinyl)-1H-benzimidazole
CID 70684603
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168274800
6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 9827020
6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 11203237
1-(isopropylsulfonyl)-6-(4-phenyl-1H-imidazol-5-yl)-1H-benzo[d]imidazol-2-amine
CID 11326501
6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 11410765
1-Isopropylsulfonyl-2-amino-6-(2-(isopropyl)-5-(4-fluorophenyl)-imidazolyl)-benzimidazole methanesulfonate
CID 11753012
6-[5-(4-fluorophenyl)-2-methyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 17981636
1-Isopropylsulfonyl-2-amino-6-(2-(methyl)-5-(2,4-difluorophenyl)-imidazol-4-yl)-benzimidazole methanesulfonate
CID 17981639
6-(5-phenyl-2-pyridin-4-yl-1H-imidazol-4-yl)-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981676
6-(Methylsulfonyl)-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole
CID 44465468

Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole?
The IUPAC name of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole (CID 118382279) is 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole?
The canonical SMILES for 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole is CS(=O)(=O)CCc1nc2ccc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cc2[nH]1.
What is the InChIKey of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole?
The InChIKey is KGHDFKNVOZXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S2/c1-33(29,30)12-11-24-26-21-10-7-16(13-22(21)27-24)20-15-28(23-14-17(25)8-9-19(20)23)34(31,32)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3,(H,26,27).
What are the key properties of 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole?
6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole has a molecular weight of 497.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-(2-methylsulfonylethyl)-1H-benzimidazole is sourced from PubChem (CID 118382279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).