2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide

C22H18BrN3O2S — CID 59008050

IUPAC2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C22H18BrN3O2S/c1-24-29(27,28)21-8-3-2-7-18(21)16-10-11-19-20(14-16)26-22(25-19)12-9-15-5-4-6-17(23)13-15/h2-14,24H,1H3,(H,25,26)/b12-9+
InChIKeyWOTRWENPURLKBJ-FMIVXFBMSA-N
MW468.38 g/mol
LogP5.07
Rot. Bonds5

About 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide

2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 59008050) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID59008050
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C22H18BrN3O2S/c1-24-29(27,28)21-8-3-2-7-18(21)16-10-11-19-20(14-16)26-22(25-19)12-9-15-5-4-6-17(23)13-15/h2-14,24H,1H3,(H,25,26)/b12-9+
InChIKeyWOTRWENPURLKBJ-FMIVXFBMSA-N
XLogP5.07
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
2-phenyl-N-(4-propan-2-ylphenyl)-3H-benzimidazole-5-sulfonamide
CID 15989568
2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 24758469
N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758928
N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24759147
2-(2'-Fluorobiphenyl-4-yl)-N,N-dimethyl-1H-benzimidazole-6-sulfonamide
CID 44465473
2-[1-(biphenyl-4-ylsulfonyl)piperidin-4-yl]-1H-benzimidazole
CID 44565638
2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 53341467
2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 53341468
N-[2-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 53341469
2-[2-[(E)-2-phenylethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007841
N-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 59007884

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 59008050) is 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is WOTRWENPURLKBJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-24-29(27,28)21-8-3-2-7-18(21)16-10-11-19-20(14-16)26-22(25-19)12-9-15-5-4-6-17(23)13-15/h2-14,24H,1H3,(H,25,26)/b12-9+.
What are the key properties of 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 468.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59008050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).