2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one

C22H25NO3S — CID 132575549

IUPAC2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCCCCCc1cc(=O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO3S/c1-3-4-5-6-9-18-16-22(24)20-10-7-8-11-21(20)23(18)27(25,26)19-14-12-17(2)13-15-19/h7-8,10-16H,3-6,9H2,1-2H3
InChIKeyZRHWUHMLVBUFMG-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.67
Rot. Bonds7

About 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one

2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one (PubChem CID 132575549) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
PubChem CID132575549
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCCCCCc1cc(=O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO3S/c1-3-4-5-6-9-18-16-22(24)20-10-7-8-11-21(20)23(18)27(25,26)19-14-12-17(2)13-15-19/h7-8,10-16H,3-6,9H2,1-2H3
InChIKeyZRHWUHMLVBUFMG-UHFFFAOYSA-N
XLogP4.67
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecyl-1-methylquinolin-4-one
CID 53316624
1-methyl-2-undecylquinolin-4-one
CID 5319811
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610
1-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-2-phenylbenzimidazole
CID 71483269
1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
CID 71589651
1-N-benzyl-2-N-[2-butyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]benzene-1,2-diamine
CID 71483268
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
CID 102159661
N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one (CID 132575549) is 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one is CCCCCCc1cc(=O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is ZRHWUHMLVBUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-3-4-5-6-9-18-16-22(24)20-10-7-8-11-21(20)23(18)27(25,26)19-14-12-17(2)13-15-19/h7-8,10-16H,3-6,9H2,1-2H3.
What are the key properties of 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one?
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 383.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 132575549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).