1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide

C25H22F3N3O3S — CID 59008114

IUPAC1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H22F3N3O3S/c1-24(2,32)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)31-35(33,34)25(26,27)28/h3-15,31-32H,1-2H3,(H,29,30)/b14-9+
InChIKeyIRNCUJDEBZFVCW-NTEUORMPSA-N
MW501.53 g/mol
LogP5.89
Rot. Bonds6

About 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide (PubChem CID 59008114) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
PubChem CID59008114
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H22F3N3O3S/c1-24(2,32)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)31-35(33,34)25(26,27)28/h3-15,31-32H,1-2H3,(H,29,30)/b14-9+
InChIKeyIRNCUJDEBZFVCW-NTEUORMPSA-N
XLogP5.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide (CID 59008114) is 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide is CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is IRNCUJDEBZFVCW-NTEUORMPSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-24(2,32)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)31-35(33,34)25(26,27)28/h3-15,31-32H,1-2H3,(H,29,30)/b14-9+.
What are the key properties of 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 501.53 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59008114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).