[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate

C26H21F3N2O4S — CID 56597860

IUPAC[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C26H21F3N2O4S/c1-16-15-30-24-21(11-6-12-22(24)26(27,28)29)23(16)17-7-4-9-19(13-17)35-25(32)18-8-5-10-20(14-18)36(33,34)31(2)3/h4-15H,1-3H3
InChIKeyPCVGGGDZPVKNDT-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.70
Rot. Bonds5

About [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate

[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 56597860) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID56597860
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C26H21F3N2O4S/c1-16-15-30-24-21(11-6-12-22(24)26(27,28)29)23(16)17-7-4-9-19(13-17)35-25(32)18-8-5-10-20(14-18)36(33,34)31(2)3/h4-15H,1-3H3
InChIKeyPCVGGGDZPVKNDT-UHFFFAOYSA-N
XLogP5.70
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597859
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68879538
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
CID 68877643
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate (CID 56597860) is [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is PCVGGGDZPVKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-16-15-30-24-21(11-6-12-22(24)26(27,28)29)23(16)17-7-4-9-19(13-17)35-25(32)18-8-5-10-20(14-18)36(33,34)31(2)3/h4-15H,1-3H3.
What are the key properties of [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate?
[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 514.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 56597860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).