2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide

C69H58BrF5N10O6S3 — CID 158911500

IUPAC2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)c(F)c3)[nH]c2c1.CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(Br)c3)[nH]c2c1.CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(N(C)C)cc3)[nH]c2c1
InChIInChI=1S/C24H24N4O2S.C23H17F4N3O2S.C22H17BrFN3O2S/c1-25-31(29,30)23-7-5-4-6-20(23)18-11-14-21-22(16-18)27-24(26-21)15-10-17-8-12-19(13-9-17)28(2)3;1-28-33(31,32)21-5-3-2-4-16(21)15-8-10-19-20(13-15)30-22(29-19)11-7-14-6-9-17(18(24)12-14)23(25,26)27;1-25-30(28,29)21-5-3-2-4-16(21)15-8-10-19-20(13-15)27-22(26-19)11-7-14-6-9-18(24)17(23)12-14/h4-16,25H,1-3H3,(H,26,27);2-13,28H,1H3,(H,29,30);2-13,25H,1H3,(H,26,27)/b15-10+;2*11-7+
InChIKeyJGSBHICAMHJQII-SUMPNEIVSA-N
MW1394.38 g/mol
LogP15.05
Rot. Bonds16

About 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide

2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 158911500) has the molecular formula C69H58BrF5N10O6S3 and a molecular weight of 1394.38 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID158911500
Molecular FormulaC69H58BrF5N10O6S3
Molecular Weight1394.38 g/mol
Exact Mass1392.28
IUPAC Name2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)c(F)c3)[nH]c2c1.CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(Br)c3)[nH]c2c1.CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(N(C)C)cc3)[nH]c2c1
InChIInChI=1S/C24H24N4O2S.C23H17F4N3O2S.C22H17BrFN3O2S/c1-25-31(29,30)23-7-5-4-6-20(23)18-11-14-21-22(16-18)27-24(26-21)15-10-17-8-12-19(13-9-17)28(2)3;1-28-33(31,32)21-5-3-2-4-16(21)15-8-10-19-20(13-15)30-22(29-19)11-7-14-6-9-17(18(24)12-14)23(25,26)27;1-25-30(28,29)21-5-3-2-4-16(21)15-8-10-19-20(13-15)27-22(26-19)11-7-14-6-9-18(24)17(23)12-14/h4-16,25H,1-3H3,(H,26,27);2-13,28H,1H3,(H,29,30);2-13,25H,1H3,(H,26,27)/b15-10+;2*11-7+
InChIKeyJGSBHICAMHJQII-SUMPNEIVSA-N
XLogP15.05
TPSA227.79 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.38
LogP ≤ 515.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 158911500) is 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)c(F)c3)[nH]c2c1.CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(Br)c3)[nH]c2c1.CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(N(C)C)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is JGSBHICAMHJQII-SUMPNEIVSA-N. The full InChI is InChI=1S/C24H24N4O2S.C23H17F4N3O2S.C22H17BrFN3O2S/c1-25-31(29,30)23-7-5-4-6-20(23)18-11-14-21-22(16-18)27-24(26-21)15-10-17-8-12-19(13-9-17)28(2)3;1-28-33(31,32)21-5-3-2-4-16(21)15-8-10-19-20(13-15)30-22(29-19)11-7-14-6-9-17(18(24)12-14)23(25,26)27;1-25-30(28,29)21-5-3-2-4-16(21)15-8-10-19-20(13-15)27-22(26-19)11-7-14-6-9-18(24)17(23)12-14/h4-16,25H,1-3H3,(H,26,27);2-13,28H,1H3,(H,29,30);2-13,25H,1H3,(H,26,27)/b15-10+;2*11-7+.
What are the key properties of 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 1394.38 g/mol, XLogP of 15.05, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-[2-[(E)-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 158911500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).