4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline

C20H16F3N3O2S — CID 129100117

IUPAC4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3n2C)ncc2ccccc12
InChIInChI=1S/C20H16F3N3O2S/c1-3-29(27,28)18-14-7-5-4-6-12(14)11-24-17(18)19-25-15-10-13(20(21,22)23)8-9-16(15)26(19)2/h4-11H,3H2,1-2H3
InChIKeyDHXQRJSJNHTYDL-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.60
Rot. Bonds3

About 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline

4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline (PubChem CID 129100117) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline.

Molecular Properties

Compound Name4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
PubChem CID129100117
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3n2C)ncc2ccccc12
InChIInChI=1S/C20H16F3N3O2S/c1-3-29(27,28)18-14-7-5-4-6-12(14)11-24-17(18)19-25-15-10-13(20(21,22)23)8-9-16(15)26(19)2/h4-11H,3H2,1-2H3
InChIKeyDHXQRJSJNHTYDL-UHFFFAOYSA-N
XLogP4.60
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
The IUPAC name of 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline (CID 129100117) is 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline.
What is the SMILES notation for 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
The canonical SMILES for 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3n2C)ncc2ccccc12.
What is the InChIKey of 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
The InChIKey is DHXQRJSJNHTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-3-29(27,28)18-14-7-5-4-6-12(14)11-24-17(18)19-25-15-10-13(20(21,22)23)8-9-16(15)26(19)2/h4-11H,3H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline has a molecular weight of 419.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline is sourced from PubChem (CID 129100117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).