1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

C31H23F3N4O2S — CID 155567725

IUPAC1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESCc1ccc(C)c(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)c1
InChIInChI=1S/C31H23F3N4O2S/c1-20-12-13-21(2)28(18-20)41(39,40)38-27-11-7-6-10-26(27)35-30(38)25-19-37(24-8-4-3-5-9-24)36-29(25)22-14-16-23(17-15-22)31(32,33)34/h3-19H,1-2H3
InChIKeyMVJRKGVVBCIGAH-UHFFFAOYSA-N
MW572.61 g/mol
LogP7.43
Rot. Bonds5

About 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (PubChem CID 155567725) has the molecular formula C31H23F3N4O2S and a molecular weight of 572.61 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
PubChem CID155567725
Molecular FormulaC31H23F3N4O2S
Molecular Weight572.61 g/mol
Exact Mass572.15
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESCc1ccc(C)c(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)c1
InChIInChI=1S/C31H23F3N4O2S/c1-20-12-13-21(2)28(18-20)41(39,40)38-27-11-7-6-10-26(27)35-30(38)25-19-37(24-8-4-3-5-9-24)36-29(25)22-14-16-23(17-15-22)31(32,33)34/h3-19H,1-2H3
InChIKeyMVJRKGVVBCIGAH-UHFFFAOYSA-N
XLogP7.43
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 57.43
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-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (CID 155567725) is 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is Cc1ccc(C)c(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The InChIKey is MVJRKGVVBCIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2S/c1-20-12-13-21(2)28(18-20)41(39,40)38-27-11-7-6-10-26(27)35-30(38)25-19-37(24-8-4-3-5-9-24)36-29(25)22-14-16-23(17-15-22)31(32,33)34/h3-19H,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
1-(2,5-dimethylphenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole has a molecular weight of 572.61 g/mol, XLogP of 7.43, 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-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155567725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).