4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole

C18H17F3N4O3S — CID 46204041

IUPAC4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)n1cnc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)28-15-6-1-2-7-16(15)29(26,27)25-12-23-17-13(4-3-5-14(17)25)24-10-8-22-9-11-24/h1-7,12,22H,8-11H2
InChIKeyRRBLAGDZHLKRLY-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.58
Rot. Bonds4

About 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole

4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole (PubChem CID 46204041) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole
PubChem CID46204041
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)n1cnc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)28-15-6-1-2-7-16(15)29(26,27)25-12-23-17-13(4-3-5-14(17)25)24-10-8-22-9-11-24/h1-7,12,22H,8-11H2
InChIKeyRRBLAGDZHLKRLY-UHFFFAOYSA-N
XLogP2.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole?
The IUPAC name of 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole (CID 46204041) is 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole is O=S(=O)(c1ccccc1OC(F)(F)F)n1cnc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole?
The InChIKey is RRBLAGDZHLKRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)28-15-6-1-2-7-16(15)29(26,27)25-12-23-17-13(4-3-5-14(17)25)24-10-8-22-9-11-24/h1-7,12,22H,8-11H2.
What are the key properties of 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole?
4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole has a molecular weight of 426.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-1-[2-(trifluoromethoxy)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 46204041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).