2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol

C24H18Cl3F3N2O4S — CID 147795757

IUPAC2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
SMILESCCS(=O)(=O)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C24H18Cl3F3N2O4S/c1-2-37(34,35)12-7-8-13(16(25)9-12)15(11-33)23-31-18-10-17(26)20(21(27)22(18)32-23)14-5-3-4-6-19(14)36-24(28,29)30/h3-10,15,33H,2,11H2,1H3,(H,31,32)
InChIKeyHKNLPVIUXVCDTN-UHFFFAOYSA-N
MW593.84 g/mol
LogP7.01
Rot. Bonds7

About 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol

2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol (PubChem CID 147795757) has the molecular formula C24H18Cl3F3N2O4S and a molecular weight of 593.84 g/mol. Its IUPAC name is 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
PubChem CID147795757
Molecular FormulaC24H18Cl3F3N2O4S
Molecular Weight593.84 g/mol
Exact Mass592.00
IUPAC Name2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
SMILESCCS(=O)(=O)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C24H18Cl3F3N2O4S/c1-2-37(34,35)12-7-8-13(16(25)9-12)15(11-33)23-31-18-10-17(26)20(21(27)22(18)32-23)14-5-3-4-6-19(14)36-24(28,29)30/h3-10,15,33H,2,11H2,1H3,(H,31,32)
InChIKeyHKNLPVIUXVCDTN-UHFFFAOYSA-N
XLogP7.01
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.84
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
The IUPAC name of 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol (CID 147795757) is 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol is CCS(=O)(=O)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
The InChIKey is HKNLPVIUXVCDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3F3N2O4S/c1-2-37(34,35)12-7-8-13(16(25)9-12)15(11-33)23-31-18-10-17(26)20(21(27)22(18)32-23)14-5-3-4-6-19(14)36-24(28,29)30/h3-10,15,33H,2,11H2,1H3,(H,31,32).
What are the key properties of 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol has a molecular weight of 593.84 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol is sourced from PubChem (CID 147795757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).