6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one

C21H25NO4S — CID 14422762

IUPAC6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
SMILESCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(O)cc2C1=O
InChIInChI=1S/C21H25NO4S/c1-3-4-5-6-16-14-22(20-12-9-17(23)13-19(20)21(16)24)27(25,26)18-10-7-15(2)8-11-18/h7-13,16,23H,3-6,14H2,1-2H3
InChIKeyRKMOGLDAVVVLCJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.29
Rot. Bonds6

About 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one

6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one (PubChem CID 14422762) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
PubChem CID14422762
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
SMILESCCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(O)cc2C1=O
InChIInChI=1S/C21H25NO4S/c1-3-4-5-6-16-14-22(20-12-9-17(23)13-19(20)21(16)24)27(25,26)18-10-7-15(2)8-11-18/h7-13,16,23H,3-6,14H2,1-2H3
InChIKeyRKMOGLDAVVVLCJ-UHFFFAOYSA-N
XLogP4.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 164898133
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 86748669
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
(3R)-3-ethyl-5-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-4-carbaldehyde
CID 170223842
ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 169107254
1-(4-methylphenyl)sulfonyl-3-octylpiperazin-4-ium chloride
CID 10905200
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one?
The IUPAC name of 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one (CID 14422762) is 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one?
The canonical SMILES for 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one is CCCCCC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(O)cc2C1=O.
What is the InChIKey of 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one?
The InChIKey is RKMOGLDAVVVLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-4-5-6-16-14-22(20-12-9-17(23)13-19(20)21(16)24)27(25,26)18-10-7-15(2)8-11-18/h7-13,16,23H,3-6,14H2,1-2H3.
What are the key properties of 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one?
6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one has a molecular weight of 387.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 14422762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).