1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C21H26N2O3S — CID 55598551

IUPAC1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC1CC(C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-14-13-18(20(22)24)17-7-5-6-8-19(17)23(14)27(25,26)16-11-9-15(10-12-16)21(2,3)4/h5-12,14,18H,13H2,1-4H3,(H2,22,24)
InChIKeyQYORJPSNPBZBRV-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.54
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 55598551) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID55598551
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC1CC(C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-14-13-18(20(22)24)17-7-5-6-8-19(17)23(14)27(25,26)16-11-9-15(10-12-16)21(2,3)4/h5-12,14,18H,13H2,1-4H3,(H2,22,24)
InChIKeyQYORJPSNPBZBRV-UHFFFAOYSA-N
XLogP3.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 55598683
(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51940592
1-(2-amino-2-oxoethyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 167920926
dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 102125233
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
N-[4-[[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 6553976
(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95151811
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
(2R,4S)-1-(2-tert-butyl-1,3-thiazole-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95190329
(2S,4S)-2-methyl-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95584191

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 55598551) is 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is CC1CC(C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is QYORJPSNPBZBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-13-18(20(22)24)17-7-5-6-8-19(17)23(14)27(25,26)16-11-9-15(10-12-16)21(2,3)4/h5-12,14,18H,13H2,1-4H3,(H2,22,24).
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 55598551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).