6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide

C27H27N3O4S — CID 45485433

IUPAC6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c1
InChIInChI=1S/C27H27N3O4S/c1-27(2,3)17-8-10-20(11-9-17)35(32,33)21-12-13-24-22(15-21)25(23(16-29-24)26(28)31)30-18-6-5-7-19(14-18)34-4/h5-16H,1-4H3,(H2,28,31)(H,29,30)
InChIKeyHTHSCSZFMKBAET-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.22
Rot. Bonds6

About 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide

6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide (PubChem CID 45485433) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
PubChem CID45485433
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c1
InChIInChI=1S/C27H27N3O4S/c1-27(2,3)17-8-10-20(11-9-17)35(32,33)21-12-13-24-22(15-21)25(23(16-29-24)26(28)31)30-18-6-5-7-19(14-18)34-4/h5-16H,1-4H3,(H2,28,31)(H,29,30)
InChIKeyHTHSCSZFMKBAET-UHFFFAOYSA-N
XLogP5.22
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk-256066
CID 9827968
4-[(3-Methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
CID 11280182
4-(3-Methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-(Benzenesulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11293791
6-(Dimethylsulfamoyl)-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 11304132
4-(4-Fluoro-3-methoxyanilino)-8-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11350199
4-(3-Methoxyanilino)-6-(4-methoxyphenyl)sulfonylquinoline-3-carboxamide
CID 11397103
6-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 45485435
N-(2,5-dimethoxyphenyl)-2-[(8-quinolinylsulfonyl)amino]benzamide
CID 1295005
6,7-dimethoxy-N-methyl-4-[2-(2-methylsulfonylethyl)anilino]quinoline-3-carboxamide
CID 162643804
4-(N-benzyl-4-methoxyphenylsulfonamido)-8-tert-butyl-N-hydroxyquinoline-3-carboxamide
CID 10186288
8-Ethyl-4-(4-fluoro-3-methoxyanilino)-6-methylsulfonylquinoline-3-carboxamide
CID 11258592

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide (CID 45485433) is 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The InChIKey is HTHSCSZFMKBAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-27(2,3)17-8-10-20(11-9-17)35(32,33)21-12-13-24-22(15-21)25(23(16-29-24)26(28)31)30-18-6-5-7-19(14-18)34-4/h5-16H,1-4H3,(H2,28,31)(H,29,30).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide is sourced from PubChem (CID 45485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).