N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide

C26H22F3N3O4S — CID 3647406

IUPACN-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
SMILESCc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIInChI=1S/C26H22F3N3O4S/c1-16-5-7-17(8-6-16)11-12-30-25(34)22-15-31-23-10-9-20(14-21(23)24(22)33)37(35,36)32-19-4-2-3-18(13-19)26(27,28)29/h2-10,13-15,32H,11-12H2,1H3,(H,30,34)(H,31,33)
InChIKeyOAMILZIOVPXMTG-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide

N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide (PubChem CID 3647406) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
PubChem CID3647406
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC NameN-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide
SMILESCc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIInChI=1S/C26H22F3N3O4S/c1-16-5-7-17(8-6-16)11-12-30-25(34)22-15-31-23-10-9-20(14-21(23)24(22)33)37(35,36)32-19-4-2-3-18(13-19)26(27,28)29/h2-10,13-15,32H,11-12H2,1H3,(H,30,34)(H,31,33)
InChIKeyOAMILZIOVPXMTG-UHFFFAOYSA-N
XLogP4.63
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide (CID 3647406) is N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide is Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
The InChIKey is OAMILZIOVPXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-16-5-7-17(8-6-16)11-12-30-25(34)22-15-31-23-10-9-20(14-21(23)24(22)33)37(35,36)32-19-4-2-3-18(13-19)26(27,28)29/h2-10,13-15,32H,11-12H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide?
N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-4-oxo-6-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3647406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).