ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate

C13H20N2O4S — CID 61459319

IUPACethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1c(C)ccc(N)c1C
InChIInChI=1S/C13H20N2O4S/c1-4-19-12(16)7-8-20(17,18)15-13-9(2)5-6-11(14)10(13)3/h5-6,15H,4,7-8,14H2,1-3H3
InChIKeyOLCBVWJIVKCQCJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.58
Rot. Bonds6

About ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate

ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate (PubChem CID 61459319) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
PubChem CID61459319
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1c(C)ccc(N)c1C
InChIInChI=1S/C13H20N2O4S/c1-4-19-12(16)7-8-20(17,18)15-13-9(2)5-6-11(14)10(13)3/h5-6,15H,4,7-8,14H2,1-3H3
InChIKeyOLCBVWJIVKCQCJ-UHFFFAOYSA-N
XLogP1.58
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
methyl 3-[(3-ethoxy-3-oxopropyl)sulfonylamino]-4-methylthiophene-2-carboxylate
CID 114916450
ethyl 3-[(4-hydroxyphenyl)sulfamoyl]propanoate
CID 54951576
5-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-methylbenzoic acid
CID 63653859
ethyl 3-[(3-amino-2-pyridinyl)sulfamoyl]propanoate
CID 113391864
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
CID 104667743
N-(3-amino-2,6-dimethylphenyl)methanesulfonamide
CID 24702132
N-(3-amino-2,6-dimethylphenyl)-2-ethoxyacetamide
CID 28776914
N-(3-amino-2,6-dimethylphenyl)-2-pyridin-2-ylethanesulfonamide
CID 60864548
2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
CID 61458893

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate (CID 61459319) is ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1c(C)ccc(N)c1C.
What is the InChIKey of ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate?
The InChIKey is OLCBVWJIVKCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-19-12(16)7-8-20(17,18)15-13-9(2)5-6-11(14)10(13)3/h5-6,15H,4,7-8,14H2,1-3H3.
What are the key properties of ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate?
ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 61459319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).