2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide

C24H19F6NO4S — CID 158112785

IUPAC2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(C(O)C(F)(F)F)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C24H19F6NO4S/c1-13-10-14(6-9-21(13)36(31,34)35)11-20(32)15-7-8-16(18(12-15)22(33)24(28,29)30)17-4-2-3-5-19(17)23(25,26)27/h2-10,12,22,33H,11H2,1H3,(H2,31,34,35)
InChIKeyFQQIJHYIPZKZCR-UHFFFAOYSA-N
MW531.47 g/mol
LogP5.35
Rot. Bonds6

About 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide

2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 158112785) has the molecular formula C24H19F6NO4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
PubChem CID158112785
Molecular FormulaC24H19F6NO4S
Molecular Weight531.47 g/mol
Exact Mass531.09
IUPAC Name2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(C(O)C(F)(F)F)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C24H19F6NO4S/c1-13-10-14(6-9-21(13)36(31,34)35)11-20(32)15-7-8-16(18(12-15)22(33)24(28,29)30)17-4-2-3-5-19(17)23(25,26)27/h2-10,12,22,33H,11H2,1H3,(H2,31,34,35)
InChIKeyFQQIJHYIPZKZCR-UHFFFAOYSA-N
XLogP5.35
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[hydroxy-[4-(4-sulfamoylphenyl)phenyl]methyl]benzoate
CID 122194779
3-[Hydroxy-[4-(4-sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156013484
4-[Hydroxy-[4-(4-sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194781
[1-[2-(Hydroxymethyl)phenyl]-2-oxo-2-phenylethyl] 2-(trifluoromethyl)benzenesulfonate
CID 87835542
2-(Fluoromethyl)-4-(4-methylphenyl)-5-sulfamoylbenzoic acid
CID 140967676
4-(4-Methylphenyl)-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 140967686
4-(4-Methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid
CID 140967698
1-[3-(Hydroxymethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-(4-methylsulfonylphenyl)ethanone
CID 158003933
4-[2-[3-Hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 162258266
2-Hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
CID 158971715
4-[2-[3-(4-Hydroxybutyl)-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 160721306
Methyl 3-methyl-4-[4-[2-(3-methyl-4-sulfamoylphenyl)acetyl]phenyl]benzoate
CID 148390452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide (CID 158112785) is 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide is Cc1cc(CC(=O)c2ccc(-c3ccccc3C(F)(F)F)c(C(O)C(F)(F)F)c2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is FQQIJHYIPZKZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO4S/c1-13-10-14(6-9-21(13)36(31,34)35)11-20(32)15-7-8-16(18(12-15)22(33)24(28,29)30)17-4-2-3-5-19(17)23(25,26)27/h2-10,12,22,33H,11H2,1H3,(H2,31,34,35).
What are the key properties of 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide?
2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 531.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 158112785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).