ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate

C13H20N2O4S — CID 79588437

IUPACethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1c(C)cc(N)cc1C
InChIInChI=1S/C13H20N2O4S/c1-5-19-13(16)10(4)15-20(17,18)12-8(2)6-11(14)7-9(12)3/h6-7,10,15H,5,14H2,1-4H3
InChIKeyDNZPSIPFNVIIPM-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.12
Rot. Bonds5

About ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate

ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 79588437) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
PubChem CID79588437
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1c(C)cc(N)cc1C
InChIInChI=1S/C13H20N2O4S/c1-5-19-13(16)10(4)15-20(17,18)12-8(2)6-11(14)7-9(12)3/h6-7,10,15H,5,14H2,1-4H3
InChIKeyDNZPSIPFNVIIPM-UHFFFAOYSA-N
XLogP1.12
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate 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-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 107327014
ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate
CID 61498508
4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 79588447
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79588527
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
CID 61496754
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]propanoate
CID 47072937
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116
ethyl 2-(methylsulfonylmethylsulfonylamino)propanoate
CID 82842273
4-amino-2,6-dimethyl-N-propylbenzenesulfonamide
CID 79588837
4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide
CID 113480780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate (CID 79588437) is ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1c(C)cc(N)cc1C.
What is the InChIKey of ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is DNZPSIPFNVIIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-19-13(16)10(4)15-20(17,18)12-8(2)6-11(14)7-9(12)3/h6-7,10,15H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate?
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 79588437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).