ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate

C13H20N2O4S — CID 103171371

IUPACethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1c(C)ccc(C)c1N
InChIInChI=1S/C13H20N2O4S/c1-5-19-11(16)8-15(4)20(17,18)13-10(3)7-6-9(2)12(13)14/h6-7H,5,8,14H2,1-4H3
InChIKeyRCHJGCNKADXWFZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.07
Rot. Bonds5

About ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate

ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate (PubChem CID 103171371) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate
PubChem CID103171371
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1c(C)ccc(C)c1N
InChIInChI=1S/C13H20N2O4S/c1-5-19-11(16)8-15(4)20(17,18)13-10(3)7-6-9(2)12(13)14/h6-7H,5,8,14H2,1-4H3
InChIKeyRCHJGCNKADXWFZ-UHFFFAOYSA-N
XLogP1.07
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate 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

ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
CID 106504662
2-amino-N-[3-(dimethylamino)propyl]-N,3,6-trimethylbenzenesulfonamide
CID 103171508
2-amino-N-(5-hydroxypentyl)-N,3,6-trimethylbenzenesulfonamide
CID 107197606
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
2-amino-N,3,6-trimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 103171665
ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114379371
ethyl 2-[(5-amino-2,3-difluorophenyl)sulfonyl-methylamino]acetate
CID 65020877
ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
CID 54943099
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-methylamino]acetate
CID 55007949
ethyl 2-[methyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetate
CID 103815343
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate (CID 103171371) is ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1c(C)ccc(C)c1N.
What is the InChIKey of ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is RCHJGCNKADXWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-19-11(16)8-15(4)20(17,18)13-10(3)7-6-9(2)12(13)14/h6-7H,5,8,14H2,1-4H3.
What are the key properties of ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate?
ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 300.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 103171371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).