1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one

C22H25NO3S — CID 18559410

IUPAC1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(CC)ccc21
InChIInChI=1S/C22H25NO3S/c1-4-6-13-23-15-21(27(25,26)18-10-7-16(3)8-11-18)22(24)19-14-17(5-2)9-12-20(19)23/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyZSPZAQBURSNKOB-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.51
Rot. Bonds6

About 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one

1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one (PubChem CID 18559410) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
PubChem CID18559410
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(CC)ccc21
InChIInChI=1S/C22H25NO3S/c1-4-6-13-23-15-21(27(25,26)18-10-7-16(3)8-11-18)22(24)19-14-17(5-2)9-12-20(19)23/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyZSPZAQBURSNKOB-UHFFFAOYSA-N
XLogP4.51
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one (CID 18559410) is 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one is CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(CC)ccc21.
What is the InChIKey of 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is ZSPZAQBURSNKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-6-13-23-15-21(27(25,26)18-10-7-16(3)8-11-18)22(24)19-14-17(5-2)9-12-20(19)23/h7-12,14-15H,4-6,13H2,1-3H3.
What are the key properties of 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one?
1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 383.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 18559410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).