N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C22H17F2N3O2S — CID 24759147

IUPACN-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H17F2N3O2S/c1-30(28,29)27-19-5-3-2-4-16(19)15-8-10-20-21(13-15)26-22(25-20)11-7-14-6-9-17(23)18(24)12-14/h2-13,27H,1H3,(H,25,26)/b11-7+
InChIKeyHXIMJNUHEWBMQU-YRNVUSSQSA-N
MW425.46 g/mol
LogP5.05
Rot. Bonds5

About N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 24759147) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID24759147
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC NameN-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H17F2N3O2S/c1-30(28,29)27-19-5-3-2-4-16(19)15-8-10-20-21(13-15)26-22(25-20)11-7-14-6-9-17(23)18(24)12-14/h2-13,27H,1H3,(H,25,26)/b11-7+
InChIKeyHXIMJNUHEWBMQU-YRNVUSSQSA-N
XLogP5.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 24759147) is N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(F)c3)[nH]c2c1.
What is the InChIKey of N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is HXIMJNUHEWBMQU-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-30(28,29)27-19-5-3-2-4-16(19)15-8-10-20-21(13-15)26-22(25-20)11-7-14-6-9-17(23)18(24)12-14/h2-13,27H,1H3,(H,25,26)/b11-7+.
What are the key properties of N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 425.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24759147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).