1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide

C13H22N2O2S2 — CID 106063587

IUPAC1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
SMILESCCNCc1cccc(CS(=O)(=O)NCCSC)c1
InChIInChI=1S/C13H22N2O2S2/c1-3-14-10-12-5-4-6-13(9-12)11-19(16,17)15-7-8-18-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3
InChIKeyTVUNICNFHPNTGQ-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.58
Rot. Bonds9

About 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide

1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide (PubChem CID 106063587) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
PubChem CID106063587
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
SMILESCCNCc1cccc(CS(=O)(=O)NCCSC)c1
InChIInChI=1S/C13H22N2O2S2/c1-3-14-10-12-5-4-6-13(9-12)11-19(16,17)15-7-8-18-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3
InChIKeyTVUNICNFHPNTGQ-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
CID 106066257
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
CID 106066176
1-[3-(ethylaminomethyl)phenyl]-N-(2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106064765
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
CID 63983289
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
N-[[3-(ethylaminomethyl)phenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112665581
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
3-(ethylaminomethyl)-N-(ethylsulfamoyl)aniline
CID 114810494
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-(1-cyclobutylethyl)-1-[3-(ethylaminomethyl)phenyl]methanesulfonamide
CID 106084807
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide?
The IUPAC name of 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide (CID 106063587) is 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide.
What is the SMILES notation for 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide?
The canonical SMILES for 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide is CCNCc1cccc(CS(=O)(=O)NCCSC)c1.
What is the InChIKey of 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide?
The InChIKey is TVUNICNFHPNTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-3-14-10-12-5-4-6-13(9-12)11-19(16,17)15-7-8-18-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3.
What are the key properties of 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide?
1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide is sourced from PubChem (CID 106063587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).