[5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate

C24H20F3NO5S — CID 147159855

IUPAC[5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H20F3NO5S/c1-14-11-16(7-10-23(14)34(28,31)32)12-21(30)17-8-9-19(22(13-17)33-15(2)29)18-5-3-4-6-20(18)24(25,26)27/h3-11,13H,12H2,1-2H3,(H2,28,31,32)
InChIKeyBVPWDYODBAFTMQ-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.68
Rot. Bonds6

About [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate

[5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate (PubChem CID 147159855) has the molecular formula C24H20F3NO5S and a molecular weight of 491.49 g/mol. Its IUPAC name is [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate
PubChem CID147159855
Molecular FormulaC24H20F3NO5S
Molecular Weight491.49 g/mol
Exact Mass491.10
IUPAC Name[5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H20F3NO5S/c1-14-11-16(7-10-23(14)34(28,31)32)12-21(30)17-8-9-19(22(13-17)33-15(2)29)18-5-3-4-6-20(18)24(25,26)27/h3-11,13H,12H2,1-2H3,(H2,28,31,32)
InChIKeyBVPWDYODBAFTMQ-UHFFFAOYSA-N
XLogP4.68
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6-Methoxy-2-oxochromen-4-yl)acetyl]-6-(trifluoromethyl)benzene-1,3-disulfonamide
CID 122179659
4-[6-Fluoro-3-(2-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 17903073
4-[6-Fluoro-3-(4-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324934
4-[[3-(3-Acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfonamide
CID 58020099
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propan-2-yl]benzenesulfonamide
CID 59203541
Methyl 2,3-dimethyl-5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethylsulfamoyl]benzoate
CID 60058816
Methyl 5-fluoro-2-methyl-6-[4-(4-propoxyphenyl)phenyl]-4-propyl-3-sulfamoylbenzoate
CID 87883231
Methyl 2-propan-2-yl-5-propyl-3-sulfamoyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzoate
CID 87883232
Methyl 5-[ethyl-[4-(4-fluoro-3-methylphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87913775
(8-Oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate
CID 118573495
1-[3-(2,4-Difluorophenoxy)-4-(4-methylsulfonylphenyl)phenyl]ethanone
CID 139699273
Methyl 3-(2,4-difluorophenoxy)-4-(4-methylsulfonylphenyl)benzoate
CID 139699331

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate?
The IUPAC name of [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate (CID 147159855) is [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate.
What is the SMILES notation for [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate?
The canonical SMILES for [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate is CC(=O)Oc1cc(C(=O)Cc2ccc(S(N)(=O)=O)c(C)c2)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate?
The InChIKey is BVPWDYODBAFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5S/c1-14-11-16(7-10-23(14)34(28,31)32)12-21(30)17-8-9-19(22(13-17)33-15(2)29)18-5-3-4-6-20(18)24(25,26)27/h3-11,13H,12H2,1-2H3,(H2,28,31,32).
What are the key properties of [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate?
[5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate has a molecular weight of 491.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-methyl-4-sulfamoylphenyl)acetyl]-2-[2-(trifluoromethyl)phenyl]phenyl] acetate is sourced from PubChem (CID 147159855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).