2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid

C25H32FN3O4S — CID 59053883

IUPAC2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1cc(F)cc(C2CC(C)(C)c3cc(S(=O)(=O)NC4CCC4)ccc3N2)c1)C(=O)O
InChIInChI=1S/C25H32FN3O4S/c1-24(2)14-22(15-10-16(26)12-18(11-15)28-25(3,4)23(30)31)27-21-9-8-19(13-20(21)24)34(32,33)29-17-6-5-7-17/h8-13,17,22,27-29H,5-7,14H2,1-4H3,(H,30,31)
InChIKeyWFLRZLCVVKYCIA-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.77
Rot. Bonds7

About 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid

2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid (PubChem CID 59053883) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid
PubChem CID59053883
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1cc(F)cc(C2CC(C)(C)c3cc(S(=O)(=O)NC4CCC4)ccc3N2)c1)C(=O)O
InChIInChI=1S/C25H32FN3O4S/c1-24(2)14-22(15-10-16(26)12-18(11-15)28-25(3,4)23(30)31)27-21-9-8-19(13-20(21)24)34(32,33)29-17-6-5-7-17/h8-13,17,22,27-29H,5-7,14H2,1-4H3,(H,30,31)
InChIKeyWFLRZLCVVKYCIA-UHFFFAOYSA-N
XLogP4.77
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid
CID 59053882
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
N-cyclopropyl-3,5-difluorobenzenesulfonamide
CID 60648847
N-cyclopentyl-4-[(4-fluorophenyl)methylamino]benzenesulfonamide
CID 119044383
N-cyclopentyl-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46271707
5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide
CID 118285426
2-(5-chloro-2-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 66587554
4-(cyclopropylsulfamoyl)-2-(trifluoromethyl)benzoic acid
CID 68756811
4,4-dimethyl-2-(3-methylsulfonylphenyl)-2,3-dihydro-1H-quinoline-6-carboxamide
CID 70496862
N-cyclohexyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-2-oxo-1H-indole-5-sulfonamide
CID 126469676
N-cyclohexyl-3,4-difluorobenzenesulfonamide
CID 19681091

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid (CID 59053883) is 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid is CC(C)(Nc1cc(F)cc(C2CC(C)(C)c3cc(S(=O)(=O)NC4CCC4)ccc3N2)c1)C(=O)O.
What is the InChIKey of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid?
The InChIKey is WFLRZLCVVKYCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-24(2)14-22(15-10-16(26)12-18(11-15)28-25(3,4)23(30)31)27-21-9-8-19(13-20(21)24)34(32,33)29-17-6-5-7-17/h8-13,17,22,27-29H,5-7,14H2,1-4H3,(H,30,31).
What are the key properties of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid?
2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid has a molecular weight of 489.61 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 59053883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).