[2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate

C16H21NO6S — CID 88783426

IUPAC[2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate
SMILESCc1ccc(C)c(N(C(=O)COS(C)(=O)=O)C2COC(=O)C2)c1C
InChIInChI=1S/C16H21NO6S/c1-10-5-6-11(2)16(12(10)3)17(13-7-15(19)22-8-13)14(18)9-23-24(4,20)21/h5-6,13H,7-9H2,1-4H3
InChIKeyQSFLEYFOBCLFCG-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.24
Rot. Bonds5

About [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate

[2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate (PubChem CID 88783426) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate
PubChem CID88783426
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name[2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate
SMILESCc1ccc(C)c(N(C(=O)COS(C)(=O)=O)C2COC(=O)C2)c1C
InChIInChI=1S/C16H21NO6S/c1-10-5-6-11(2)16(12(10)3)17(13-7-15(19)22-8-13)14(18)9-23-24(4,20)21/h5-6,13H,7-9H2,1-4H3
InChIKeyQSFLEYFOBCLFCG-UHFFFAOYSA-N
XLogP1.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate 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 [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate?
The IUPAC name of [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate (CID 88783426) is [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate.
What is the SMILES notation for [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate?
The canonical SMILES for [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate is Cc1ccc(C)c(N(C(=O)COS(C)(=O)=O)C2COC(=O)C2)c1C.
What is the InChIKey of [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate?
The InChIKey is QSFLEYFOBCLFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-10-5-6-11(2)16(12(10)3)17(13-7-15(19)22-8-13)14(18)9-23-24(4,20)21/h5-6,13H,7-9H2,1-4H3.
What are the key properties of [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate?
[2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate has a molecular weight of 355.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,6-trimethyl-N-(5-oxooxolan-3-yl)anilino)ethyl] methanesulfonate is sourced from PubChem (CID 88783426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).