3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid

C27H24FN3O4S — CID 141340632

IUPAC3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2c1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4S/c1-30(2)36(34,35)22-10-12-24-18(15-22)4-3-13-31(24)25-16-20-14-19(27(32)33)7-11-23(20)29-26(25)17-5-8-21(28)9-6-17/h5-12,14-16H,3-4,13H2,1-2H3,(H,32,33)
InChIKeyKLGQFLBYPWMBFN-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.07
Rot. Bonds5

About 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid

3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid (PubChem CID 141340632) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid
PubChem CID141340632
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2c1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4S/c1-30(2)36(34,35)22-10-12-24-18(15-22)4-3-13-31(24)25-16-20-14-19(27(32)33)7-11-23(20)29-26(25)17-5-8-21(28)9-6-17/h5-12,14-16H,3-4,13H2,1-2H3,(H,32,33)
InChIKeyKLGQFLBYPWMBFN-UHFFFAOYSA-N
XLogP5.07
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
The IUPAC name of 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid (CID 141340632) is 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid.
What is the SMILES notation for 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
The canonical SMILES for 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid is CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2c1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
The InChIKey is KLGQFLBYPWMBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-30(2)36(34,35)22-10-12-24-18(15-22)4-3-13-31(24)25-16-20-14-19(27(32)33)7-11-23(20)29-26(25)17-5-8-21(28)9-6-17/h5-12,14-16H,3-4,13H2,1-2H3,(H,32,33).
What are the key properties of 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 141340632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).