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

C45H38F6N2O7S2 — CID 158971714

IUPAC2-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
SMILESCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F.Cc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(O)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3NO3S.C22H18F3NO4S/c1-14-12-17(8-9-18(14)19-5-3-4-6-20(19)23(24,25)26)21(28)13-16-7-10-22(15(2)11-16)31(27,29)30;1-13-10-15(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/h3-12H,13H2,1-2H3,(H2,27,29,30);2-10,12,28H,11H2,1H3,(H2,26,29,30)
InChIKeyJNXDSYSFJDGBCR-UHFFFAOYSA-N
MW896.93 g/mol
LogP9.52
Rot. Bonds10

About 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

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 (PubChem CID 158971714) has the molecular formula C45H38F6N2O7S2 and a molecular weight of 896.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158971714
Molecular FormulaC45H38F6N2O7S2
Molecular Weight896.93 g/mol
Exact Mass896.20
IUPAC Name2-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
SMILESCc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F.Cc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(O)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3NO3S.C22H18F3NO4S/c1-14-12-17(8-9-18(14)19-5-3-4-6-20(19)23(24,25)26)21(28)13-16-7-10-22(15(2)11-16)31(27,29)30;1-13-10-15(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/h3-12H,13H2,1-2H3,(H2,27,29,30);2-10,12,28H,11H2,1H3,(H2,26,29,30)
InChIKeyJNXDSYSFJDGBCR-UHFFFAOYSA-N
XLogP9.52
TPSA174.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.93
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-Butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 165093401
2-Hydroxy-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide
CID 158971715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F.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;2-methyl-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is JNXDSYSFJDGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S.C22H18F3NO4S/c1-14-12-17(8-9-18(14)19-5-3-4-6-20(19)23(24,25)26)21(28)13-16-7-10-22(15(2)11-16)31(27,29)30;1-13-10-15(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/h3-12H,13H2,1-2H3,(H2,27,29,30);2-10,12,28H,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-methyl-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;2-methyl-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 896.93 g/mol, XLogP of 9.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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;2-methyl-4-[2-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 158971714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).