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

C26H27N3O2S — CID 24758928

IUPACN-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C26H27N3O2S/c1-26(2,3)20-13-9-18(10-14-20)11-16-25-27-23-15-12-19(17-24(23)28-25)21-7-5-6-8-22(21)29-32(4,30)31/h5-17,29H,1-4H3,(H,27,28)/b16-11+
InChIKeyPEYYAOOSJPQYED-LFIBNONCSA-N
MW445.59 g/mol
LogP6.07
Rot. Bonds5

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

N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 24758928) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID24758928
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C26H27N3O2S/c1-26(2,3)20-13-9-18(10-14-20)11-16-25-27-23-15-12-19(17-24(23)28-25)21-7-5-6-8-22(21)29-32(4,30)31/h5-17,29H,1-4H3,(H,27,28)/b16-11+
InChIKeyPEYYAOOSJPQYED-LFIBNONCSA-N
XLogP6.07
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.07
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-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 24758928) is N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(C)(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is PEYYAOOSJPQYED-LFIBNONCSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-26(2,3)20-13-9-18(10-14-20)11-16-25-27-23-15-12-19(17-24(23)28-25)21-7-5-6-8-22(21)29-32(4,30)31/h5-17,29H,1-4H3,(H,27,28)/b16-11+.
What are the key properties of N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 6.07, 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-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24758928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).