3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one

C13H17NO4S — CID 19893286

IUPAC3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1CO
InChIInChI=1S/C13H17NO4S/c1-3-11-12(8-15)14(13(11)16)19(17,18)10-6-4-9(2)5-7-10/h4-7,11-12,15H,3,8H2,1-2H3
InChIKeyMUPHCOVALOVPSG-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.91
Rot. Bonds4

About 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one

3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one (PubChem CID 19893286) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
PubChem CID19893286
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1CO
InChIInChI=1S/C13H17NO4S/c1-3-11-12(8-15)14(13(11)16)19(17,18)10-6-4-9(2)5-7-10/h4-7,11-12,15H,3,8H2,1-2H3
InChIKeyMUPHCOVALOVPSG-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one
CID 67940826
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
CID 75529929
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The IUPAC name of 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one (CID 19893286) is 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one.
What is the SMILES notation for 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The canonical SMILES for 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one is CCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1CO.
What is the InChIKey of 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The InChIKey is MUPHCOVALOVPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-11-12(8-15)14(13(11)16)19(17,18)10-6-4-9(2)5-7-10/h4-7,11-12,15H,3,8H2,1-2H3.
What are the key properties of 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one has a molecular weight of 283.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 19893286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).