1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one

C19H23NO4S — CID 102591981

IUPAC1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one
SMILESCCC(=O)CC1C=C(C(C)=O)C=C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-5-18(22)12-17-11-16(15(4)21)10-14(3)20(17)25(23,24)19-8-6-13(2)7-9-19/h6-11,17H,5,12H2,1-4H3
InChIKeyQPZYVPUSFMPAKO-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.16
Rot. Bonds6

About 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one

1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one (PubChem CID 102591981) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one
PubChem CID102591981
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one
SMILESCCC(=O)CC1C=C(C(C)=O)C=C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-5-18(22)12-17-11-16(15(4)21)10-14(3)20(17)25(23,24)19-8-6-13(2)7-9-19/h6-11,17H,5,12H2,1-4H3
InChIKeyQPZYVPUSFMPAKO-UHFFFAOYSA-N
XLogP3.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone
CID 15329485
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one?
The IUPAC name of 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one (CID 102591981) is 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one.
What is the SMILES notation for 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one?
The canonical SMILES for 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one is CCC(=O)CC1C=C(C(C)=O)C=C(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one?
The InChIKey is QPZYVPUSFMPAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-18(22)12-17-11-16(15(4)21)10-14(3)20(17)25(23,24)19-8-6-13(2)7-9-19/h6-11,17H,5,12H2,1-4H3.
What are the key properties of 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one?
1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one has a molecular weight of 361.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-6-methyl-1-(4-methylphenyl)sulfonyl-2H-pyridin-2-yl]butan-2-one is sourced from PubChem (CID 102591981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).