N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide

C48H42F6N6O6S2 — CID 157219034

IUPACN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H22F3N3O3S.C24H20F3N3O3S/c2*1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14-15,30-31H,8,13H2,1H3,(H,28,29);2-7,9-12,14,30H,8,13H2,1H3,(H,28,29)
InChIKeyASTMVUQMTMHHJQ-UHFFFAOYSA-N
MW977.02 g/mol
LogP10.81
Rot. Bonds14

About N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 157219034) has the molecular formula C48H42F6N6O6S2 and a molecular weight of 977.02 g/mol. Its IUPAC name is N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
PubChem CID157219034
Molecular FormulaC48H42F6N6O6S2
Molecular Weight977.02 g/mol
Exact Mass976.25
IUPAC NameN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H22F3N3O3S.C24H20F3N3O3S/c2*1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14-15,30-31H,8,13H2,1H3,(H,28,29);2-7,9-12,14,30H,8,13H2,1H3,(H,28,29)
InChIKeyASTMVUQMTMHHJQ-UHFFFAOYSA-N
XLogP10.81
TPSA187.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.02
LogP ≤ 510.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

6,6'-bis[2-(4-carboxyphenyl)-1H-benzimidazole]
CID 1211927
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide
CID 53345979
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
CID 59007913
1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
CID 59008020
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]cyclopropyl]phenyl]methanesulfonamide
CID 59008054
5-[2-[3-carboxy-4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)benzoic acid
CID 59582188
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
CID 67165541
1,1,1-trifluoro-N-[4-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]phenyl]methanesulfonamide
CID 68254124
1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
CID 91154998
1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 123275761
1-[2-[2-[2-(3-methylphenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;N-[2-[2-[2-[3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 123314860
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone;N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 123340727

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide (CID 157219034) is N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide is CC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is ASTMVUQMTMHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S.C24H20F3N3O3S/c2*1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14-15,30-31H,8,13H2,1H3,(H,28,29);2-7,9-12,14,30H,8,13H2,1H3,(H,28,29).
What are the key properties of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 977.02 g/mol, XLogP of 10.81, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157219034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).