1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one

C19H25NO3S — CID 122373239

IUPAC1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
SMILESCCCCCCC#CC(=O)C1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO3S/c1-3-4-5-6-7-8-9-19(21)18-14-15-20(18)24(22,23)17-12-10-16(2)11-13-17/h10-13,18H,3-7,14-15H2,1-2H3
InChIKeyZIXZHKAALQAQAD-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.30
Rot. Bonds7

About 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one

1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one (PubChem CID 122373239) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
PubChem CID122373239
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
SMILESCCCCCCC#CC(=O)C1CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO3S/c1-3-4-5-6-7-8-9-19(21)18-14-15-20(18)24(22,23)17-12-10-16(2)11-13-17/h10-13,18H,3-7,14-15H2,1-2H3
InChIKeyZIXZHKAALQAQAD-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine
CID 10981727
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 71037189
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one (CID 122373239) is 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one is CCCCCCC#CC(=O)C1CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one?
The InChIKey is ZIXZHKAALQAQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-3-4-5-6-7-8-9-19(21)18-14-15-20(18)24(22,23)17-12-10-16(2)11-13-17/h10-13,18H,3-7,14-15H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one?
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one has a molecular weight of 347.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one is sourced from PubChem (CID 122373239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).