2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide

C12H20N2O2S — CID 43551978

IUPAC2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide
SMILESCc1cc(C)c(CNCCS(N)(=O)=O)c(C)c1
InChIInChI=1S/C12H20N2O2S/c1-9-6-10(2)12(11(3)7-9)8-14-4-5-17(13,15)16/h6-7,14H,4-5,8H2,1-3H3,(H2,13,15,16)
InChIKeyMRIVGLGQIOWXPI-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.99
Rot. Bonds5

About 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide

2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide (PubChem CID 43551978) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide
PubChem CID43551978
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide
SMILESCc1cc(C)c(CNCCS(N)(=O)=O)c(C)c1
InChIInChI=1S/C12H20N2O2S/c1-9-6-10(2)12(11(3)7-9)8-14-4-5-17(13,15)16/h6-7,14H,4-5,8H2,1-3H3,(H2,13,15,16)
InChIKeyMRIVGLGQIOWXPI-UHFFFAOYSA-N
XLogP0.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide 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-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide (CID 43551978) is 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide is Cc1cc(C)c(CNCCS(N)(=O)=O)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide?
The InChIKey is MRIVGLGQIOWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-6-10(2)12(11(3)7-9)8-14-4-5-17(13,15)16/h6-7,14H,4-5,8H2,1-3H3,(H2,13,15,16).
What are the key properties of 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide?
2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 43551978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).