6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide

C25H24FN3O3S2 — CID 4194882

IUPAC6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCc3ccc(F)cc3)c2c1
InChIInChI=1S/C25H24FN3O3S2/c1-2-3-12-28-34(31,32)19-10-11-22-20(14-19)21(15-23(29-22)24-5-4-13-33-24)25(30)27-16-17-6-8-18(26)9-7-17/h4-11,13-15,28H,2-3,12,16H2,1H3,(H,27,30)
InChIKeyNXCMPDALIWJGCT-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.11
Rot. Bonds9

About 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide

6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 4194882) has the molecular formula C25H24FN3O3S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID4194882
Molecular FormulaC25H24FN3O3S2
Molecular Weight497.62 g/mol
Exact Mass497.12
IUPAC Name6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCc3ccc(F)cc3)c2c1
InChIInChI=1S/C25H24FN3O3S2/c1-2-3-12-28-34(31,32)19-10-11-22-20(14-19)21(15-23(29-22)24-5-4-13-33-24)25(30)27-16-17-6-8-18(26)9-7-17/h4-11,13-15,28H,2-3,12,16H2,1H3,(H,27,30)
InChIKeyNXCMPDALIWJGCT-UHFFFAOYSA-N
XLogP5.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 4194882) is 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide is CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCc3ccc(F)cc3)c2c1.
What is the InChIKey of 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is NXCMPDALIWJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S2/c1-2-3-12-28-34(31,32)19-10-11-22-20(14-19)21(15-23(29-22)24-5-4-13-33-24)25(30)27-16-17-6-8-18(26)9-7-17/h4-11,13-15,28H,2-3,12,16H2,1H3,(H,27,30).
What are the key properties of 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide?
6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 4194882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).