2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide

C22H18F3NO4S — CID 158971715

IUPAC2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(O)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18F3NO4S/c1-13-10-15(7-8-16(13)17-4-2-3-5-18(17)22(23,24)25)19(27)11-14-6-9-21(20(28)12-14)31(26,29)30/h2-10,12,28H,11H2,1H3,(H2,26,29,30)
InChIKeyNVHGTGVOYPCADB-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.46
Rot. Bonds5

About 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide

2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide (PubChem CID 158971715) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
PubChem CID158971715
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(O)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H18F3NO4S/c1-13-10-15(7-8-16(13)17-4-2-3-5-18(17)22(23,24)25)19(27)11-14-6-9-21(20(28)12-14)31(26,29)30/h2-10,12,28H,11H2,1H3,(H2,26,29,30)
InChIKeyNVHGTGVOYPCADB-UHFFFAOYSA-N
XLogP4.46
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-Difluorophenyl)-[4-hydroxy-2-(4-methylsulfonylphenyl)phenyl]methanone
CID 141602551
2-Methyl-4-[2-oxo-2-[3-(2,2,2-trifluoro-1-hydroxyethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
CID 158112785
3-[3-(3-hydroxyphenyl)-2-oxopropyl]-4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 158141798
2-Hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide;2-methyl-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
CID 158971714
2-Hydroxy-4-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzenesulfonamide
CID 159645389
4-[2-[3-Hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
CID 162258266
6-Hydroxy-7-sulfamoylnaphthalene-2-carboxylic acid
CID 67167089
4-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-propylbenzenesulfonamide
CID 169784025
1-[4-[2-Hydroxy-6-(4-methylsulfonylphenyl)phenyl]phenyl]ethanone
CID 174431902
2-[4-[3-(4-Hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 176086803
6-[(3-Hydroxy-5-propylphenyl)methyl]-5,8-dioxonaphthalene-1-sulfonamide
CID 157660490
6-[[3-Hydroxy-5-(3-oxobutyl)phenyl]methyl]-5,8-dioxonaphthalene-1-sulfonamide
CID 158262779

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide (CID 158971715) is 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide is Cc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(O)c2)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is NVHGTGVOYPCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-13-10-15(7-8-16(13)17-4-2-3-5-18(17)22(23,24)25)19(27)11-14-6-9-21(20(28)12-14)31(26,29)30/h2-10,12,28H,11H2,1H3,(H2,26,29,30).
What are the key properties of 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide?
2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 449.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 158971715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).