[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate

C26H26N2O4S — CID 58156101

IUPAC[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate
SMILESCc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OS(C)(=O)=O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H26N2O4S/c1-15-6-7-19(10-16(15)2)13-24(29)20-8-9-22-23(14-20)28-26(27-22)25-17(3)11-21(12-18(25)4)32-33(5,30)31/h6-12,14H,13H2,1-5H3,(H,27,28)
InChIKeyANBHZTSUCSAWTA-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.23
Rot. Bonds6

About [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate

[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate (PubChem CID 58156101) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate
PubChem CID58156101
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate
SMILESCc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OS(C)(=O)=O)cc4C)[nH]c3c2)cc1C
InChIInChI=1S/C26H26N2O4S/c1-15-6-7-19(10-16(15)2)13-24(29)20-8-9-22-23(14-20)28-26(27-22)25-17(3)11-21(12-18(25)4)32-33(5,30)31/h6-12,14H,13H2,1-5H3,(H,27,28)
InChIKeyANBHZTSUCSAWTA-UHFFFAOYSA-N
XLogP5.23
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate?
The IUPAC name of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate (CID 58156101) is [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate.
What is the SMILES notation for [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate?
The canonical SMILES for [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate is Cc1ccc(CC(=O)c2ccc3nc(-c4c(C)cc(OS(C)(=O)=O)cc4C)[nH]c3c2)cc1C.
What is the InChIKey of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate?
The InChIKey is ANBHZTSUCSAWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-15-6-7-19(10-16(15)2)13-24(29)20-8-9-22-23(14-20)28-26(27-22)25-17(3)11-21(12-18(25)4)32-33(5,30)31/h6-12,14H,13H2,1-5H3,(H,27,28).
What are the key properties of [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate?
[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate has a molecular weight of 462.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl] methanesulfonate is sourced from PubChem (CID 58156101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).