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

C25H33N3O4S — CID 59053882

IUPAC2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1cccc(C2CC(C)(C)c3cc(S(=O)(=O)NC4CCC4)ccc3N2)c1)C(=O)O
InChIInChI=1S/C25H33N3O4S/c1-24(2)15-22(16-7-5-10-18(13-16)27-25(3,4)23(29)30)26-21-12-11-19(14-20(21)24)33(31,32)28-17-8-6-9-17/h5,7,10-14,17,22,26-28H,6,8-9,15H2,1-4H3,(H,29,30)
InChIKeyUEJNWJVCSYOUMJ-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.63
Rot. Bonds7

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

2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid (PubChem CID 59053882) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid
PubChem CID59053882
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1cccc(C2CC(C)(C)c3cc(S(=O)(=O)NC4CCC4)ccc3N2)c1)C(=O)O
InChIInChI=1S/C25H33N3O4S/c1-24(2)15-22(16-7-5-10-18(13-16)27-25(3,4)23(29)30)26-21-12-11-19(14-20(21)24)33(31,32)28-17-8-6-9-17/h5,7,10-14,17,22,26-28H,6,8-9,15H2,1-4H3,(H,29,30)
InChIKeyUEJNWJVCSYOUMJ-UHFFFAOYSA-N
XLogP4.63
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]-5-fluoroanilino]-2-methylpropanoic acid
CID 59053883
4,4-dimethyl-2-(3-methylsulfonylphenyl)-2,3-dihydro-1H-quinoline-6-carboxamide
CID 70496862
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
N-[3-(cyclohexylsulfamoyl)phenyl]acetamide
CID 47314930
2-(3-cyanophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide
CID 70495915
2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 149375812
3-[[3-(cyclopentylsulfamoyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249979
N-[3-(cyclopropylsulfamoyl)phenyl]-2-methyl-2-phenylpropanamide
CID 46532975
N-cyclopentyl-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46271707
3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)sulfonylamino]benzamide
CID 91938558
3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
CID 1121769
2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67441012

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid (CID 59053882) is 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid is CC(C)(Nc1cccc(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]anilino]-2-methylpropanoic acid?
The InChIKey is UEJNWJVCSYOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-24(2)15-22(16-7-5-10-18(13-16)27-25(3,4)23(29)30)26-21-12-11-19(14-20(21)24)33(31,32)28-17-8-6-9-17/h5,7,10-14,17,22,26-28H,6,8-9,15H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid?
2-[3-[6-(cyclobutylsulfamoyl)-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl]anilino]-2-methylpropanoic acid has a molecular weight of 471.62 g/mol, XLogP of 4.63, 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]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 59053882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).