1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

C29H18BrF3N4O2S — CID 155514606

IUPAC1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESO=S(=O)(c1ccc(Br)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C29H18BrF3N4O2S/c30-21-14-16-23(17-15-21)40(38,39)37-26-9-5-4-8-25(26)34-28(37)24-18-36(22-6-2-1-3-7-22)35-27(24)19-10-12-20(13-11-19)29(31,32)33/h1-18H
InChIKeyAITLOGIEPWNAOJ-UHFFFAOYSA-N
MW623.45 g/mol
LogP7.57
Rot. Bonds5

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

1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (PubChem CID 155514606) has the molecular formula C29H18BrF3N4O2S and a molecular weight of 623.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
PubChem CID155514606
Molecular FormulaC29H18BrF3N4O2S
Molecular Weight623.45 g/mol
Exact Mass622.03
IUPAC Name1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESO=S(=O)(c1ccc(Br)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C29H18BrF3N4O2S/c30-21-14-16-23(17-15-21)40(38,39)37-26-9-5-4-8-25(26)34-28(37)24-18-36(22-6-2-1-3-7-22)35-27(24)19-10-12-20(13-11-19)29(31,32)33/h1-18H
InChIKeyAITLOGIEPWNAOJ-UHFFFAOYSA-N
XLogP7.57
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.45
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (CID 155514606) is 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is O=S(=O)(c1ccc(Br)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The InChIKey is AITLOGIEPWNAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrF3N4O2S/c30-21-14-16-23(17-15-21)40(38,39)37-26-9-5-4-8-25(26)34-28(37)24-18-36(22-6-2-1-3-7-22)35-27(24)19-10-12-20(13-11-19)29(31,32)33/h1-18H.
What are the key properties of 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole has a molecular weight of 623.45 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155514606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).