1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole

C30H23FN4O2S — CID 155518315

IUPAC1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCc1ccc(C)c(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1
InChIInChI=1S/C30H23FN4O2S/c1-20-12-13-21(2)28(18-20)38(36,37)35-27-11-7-6-10-26(27)32-30(35)25-19-34(24-8-4-3-5-9-24)33-29(25)22-14-16-23(31)17-15-22/h3-19H,1-2H3
InChIKeyOBPUARWWJNRUPA-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.55
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole

1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole (PubChem CID 155518315) has the molecular formula C30H23FN4O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
PubChem CID155518315
Molecular FormulaC30H23FN4O2S
Molecular Weight522.61 g/mol
Exact Mass522.15
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCc1ccc(C)c(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1
InChIInChI=1S/C30H23FN4O2S/c1-20-12-13-21(2)28(18-20)38(36,37)35-27-11-7-6-10-26(27)32-30(35)25-19-34(24-8-4-3-5-9-24)33-29(25)22-14-16-23(31)17-15-22/h3-19H,1-2H3
InChIKeyOBPUARWWJNRUPA-UHFFFAOYSA-N
XLogP6.55
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole (CID 155518315) is 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole is Cc1ccc(C)c(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The InChIKey is OBPUARWWJNRUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O2S/c1-20-12-13-21(2)28(18-20)38(36,37)35-27-11-7-6-10-26(27)32-30(35)25-19-34(24-8-4-3-5-9-24)33-29(25)22-14-16-23(31)17-15-22/h3-19H,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole has a molecular weight of 522.61 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155518315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).