N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide

C29H26F3N3O4S2 — CID 58874527

IUPACN-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc2nc(-c3cccc(SC(F)(F)F)c3)ccc2c1
InChIInChI=1S/C29H26F3N3O4S2/c1-2-3-4-12-27(36)35-41(38,39)26-11-6-5-10-25(26)34-28(37)21-14-16-24-20(17-21)13-15-23(33-24)19-8-7-9-22(18-19)40-29(30,31)32/h5-11,13-18H,2-4,12H2,1H3,(H,34,37)(H,35,36)
InChIKeyZCVQWFFSVWPBOD-UHFFFAOYSA-N
MW601.67 g/mol
LogP7.15
Rot. Bonds10

About N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide

N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide (PubChem CID 58874527) has the molecular formula C29H26F3N3O4S2 and a molecular weight of 601.67 g/mol. Its IUPAC name is N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide
PubChem CID58874527
Molecular FormulaC29H26F3N3O4S2
Molecular Weight601.67 g/mol
Exact Mass601.13
IUPAC NameN-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc2nc(-c3cccc(SC(F)(F)F)c3)ccc2c1
InChIInChI=1S/C29H26F3N3O4S2/c1-2-3-4-12-27(36)35-41(38,39)26-11-6-5-10-25(26)34-28(37)21-14-16-24-20(17-21)13-15-23(33-24)19-8-7-9-22(18-19)40-29(30,31)32/h5-11,13-18H,2-4,12H2,1H3,(H,34,37)(H,35,36)
InChIKeyZCVQWFFSVWPBOD-UHFFFAOYSA-N
XLogP7.15
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide?
The IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide (CID 58874527) is N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide is CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc2nc(-c3cccc(SC(F)(F)F)c3)ccc2c1.
What is the InChIKey of N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide?
The InChIKey is ZCVQWFFSVWPBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S2/c1-2-3-4-12-27(36)35-41(38,39)26-11-6-5-10-25(26)34-28(37)21-14-16-24-20(17-21)13-15-23(33-24)19-8-7-9-22(18-19)40-29(30,31)32/h5-11,13-18H,2-4,12H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide?
N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide has a molecular weight of 601.67 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 58874527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).