4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

C24H22F3NO4S — CID 158792749

IUPAC4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCCOc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22F3NO4S/c1-3-32-22-14-17(9-10-19(22)18-6-4-5-7-20(18)24(25,26)27)21(29)13-16-8-11-23(15(2)12-16)33(28,30)31/h4-12,14H,3,13H2,1-2H3,(H2,28,30,31)
InChIKeyISMFDQQBGPFJJT-UHFFFAOYSA-N
MW477.50 g/mol
LogP5.15
Rot. Bonds7

About 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (PubChem CID 158792749) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
PubChem CID158792749
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCCOc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22F3NO4S/c1-3-32-22-14-17(9-10-19(22)18-6-4-5-7-20(18)24(25,26)27)21(29)13-16-8-11-23(15(2)12-16)33(28,30)31/h4-12,14H,3,13H2,1-2H3,(H2,28,30,31)
InChIKeyISMFDQQBGPFJJT-UHFFFAOYSA-N
XLogP5.15
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Fluorobenzoyl)-6-methoxy-2-naphthalenesulfonamide
CID 11035745
4-[6-Fluoro-3-(2-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 17903073
[6-(3-fluorophenyl)-1-formyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188730
4-[6-Fluoro-3-(4-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324900
4-[3-(3,4-Difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324910
4-[6-Fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324911
4-[6-Fluoro-3-(4-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324934
4-[3-(2,4-Difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324935
4-[3-(4-Fluorophenyl)-6-methoxy-4-oxochromen-2-yl]benzenesulfonamide
CID 18324945
4-[7-Fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324961
4-[3-(3,5-Difluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324987
4-[7-Fluoro-3-(4-fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (CID 158792749) is 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is CCOc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The InChIKey is ISMFDQQBGPFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c1-3-32-22-14-17(9-10-19(22)18-6-4-5-7-20(18)24(25,26)27)21(29)13-16-8-11-23(15(2)12-16)33(28,30)31/h4-12,14H,3,13H2,1-2H3,(H2,28,30,31).
What are the key properties of 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide has a molecular weight of 477.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 158792749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).