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

C23H16Cl3F3N2O4S — CID 150998905

IUPAC2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
SMILESCS(=O)(=O)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C23H16Cl3F3N2O4S/c1-36(33,34)11-6-7-12(15(24)8-11)14(10-32)22-30-17-9-16(25)19(20(26)21(17)31-22)13-4-2-3-5-18(13)35-23(27,28)29/h2-9,14,32H,10H2,1H3,(H,30,31)
InChIKeyLTROQYRZFRUITR-UHFFFAOYSA-N
MW579.81 g/mol
LogP6.62
Rot. Bonds6

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

2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol (PubChem CID 150998905) has the molecular formula C23H16Cl3F3N2O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
PubChem CID150998905
Molecular FormulaC23H16Cl3F3N2O4S
Molecular Weight579.81 g/mol
Exact Mass577.98
IUPAC Name2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
SMILESCS(=O)(=O)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4OC(F)(F)F)c(Cl)cc3[nH]2)c(Cl)c1
InChIInChI=1S/C23H16Cl3F3N2O4S/c1-36(33,34)11-6-7-12(15(24)8-11)14(10-32)22-30-17-9-16(25)19(20(26)21(17)31-22)13-4-2-3-5-18(13)35-23(27,28)29/h2-9,14,32H,10H2,1H3,(H,30,31)
InChIKeyLTROQYRZFRUITR-UHFFFAOYSA-N
XLogP6.62
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-Chloro-5-(2-trifluoromethoxyphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene methanesulfonate
CID 136352911
2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol
CID 146803853
4,6-dichloro-2-[[4-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
CID 146860131
[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-(4-propylsulfonylphenyl)methanol
CID 147036981
4,6-dichloro-2-[[4-(2-fluoroethylsulfonyl)phenyl]methyl]-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazole
CID 147503371
2-(2-chloro-4-ethylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol
CID 147795757
4-[(3R)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propyl]morpholine
CID 148212381
4-[(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propyl]morpholine
CID 148212382
N-[2-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]ethyl]acetamide
CID 148665506
[4-(cyclopropylmethylsulfonyl)phenyl]-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]methanol
CID 149044359
2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[4-(2-fluoroethylsulfonyl)phenyl]ethanol
CID 149166904
(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal
CID 149336588

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
The IUPAC name of 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol (CID 150998905) is 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol is CS(=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-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
The InChIKey is LTROQYRZFRUITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3F3N2O4S/c1-36(33,34)11-6-7-12(15(24)8-11)14(10-32)22-30-17-9-16(25)19(20(26)21(17)31-22)13-4-2-3-5-18(13)35-23(27,28)29/h2-9,14,32H,10H2,1H3,(H,30,31).
What are the key properties of 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol?
2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol has a molecular weight of 579.81 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfonylphenyl)-2-[4,6-dichloro-5-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]ethanol is sourced from PubChem (CID 150998905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).