(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one

C13H17NO3S — CID 134940121

IUPAC(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCC[C@H]1[C@H](C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-4-12-10(3)13(15)14(12)18(16,17)11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3/t10-,12-/m0/s1
InChIKeyOCIWENQWUZIEQC-JQWIXIFHSA-N
MW267.35 g/mol
LogP1.94
Rot. Bonds3

About (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one

(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one (PubChem CID 134940121) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one
PubChem CID134940121
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCC[C@H]1[C@H](C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-4-12-10(3)13(15)14(12)18(16,17)11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3/t10-,12-/m0/s1
InChIKeyOCIWENQWUZIEQC-JQWIXIFHSA-N
XLogP1.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one?
The IUPAC name of (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one (CID 134940121) is (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one is CC[C@H]1[C@H](C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one?
The InChIKey is OCIWENQWUZIEQC-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-12-10(3)13(15)14(12)18(16,17)11-7-5-9(2)6-8-11/h5-8,10,12H,4H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one?
(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 134940121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).