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

C13H17NO4S — CID 67940826

IUPAC(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccccc2C)[C@@H]1CO
InChIInChI=1S/C13H17NO4S/c1-3-10-11(8-15)14(13(10)16)19(17,18)12-7-5-4-6-9(12)2/h4-7,10-11,15H,3,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyKTPSIDUDVDQAAI-WDEREUQCSA-N
MW283.35 g/mol
LogP0.91
Rot. Bonds4

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

(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one (PubChem CID 67940826) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one
PubChem CID67940826
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one
SMILESCC[C@@H]1C(=O)N(S(=O)(=O)c2ccccc2C)[C@@H]1CO
InChIInChI=1S/C13H17NO4S/c1-3-10-11(8-15)14(13(10)16)19(17,18)12-7-5-4-6-9(12)2/h4-7,10-11,15H,3,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyKTPSIDUDVDQAAI-WDEREUQCSA-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

Analyze (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one?
The IUPAC name of (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one (CID 67940826) is (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one is CC[C@@H]1C(=O)N(S(=O)(=O)c2ccccc2C)[C@@H]1CO.
What is the InChIKey of (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one?
The InChIKey is KTPSIDUDVDQAAI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-10-11(8-15)14(13(10)16)19(17,18)12-7-5-4-6-9(12)2/h4-7,10-11,15H,3,8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one?
(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-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 (3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 67940826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).