ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate

C11H13N3O4S — CID 61456595

IUPACethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(N)cc1C#N
InChIInChI=1S/C11H13N3O4S/c1-2-18-11(15)7-19(16,17)14-10-4-3-9(13)5-8(10)6-12/h3-5,14H,2,7,13H2,1H3
InChIKeyGPCIVDRYEOUCTK-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.45
Rot. Bonds5

About ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate

ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate (PubChem CID 61456595) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
PubChem CID61456595
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Nameethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccc(N)cc1C#N
InChIInChI=1S/C11H13N3O4S/c1-2-18-11(15)7-19(16,17)14-10-4-3-9(13)5-8(10)6-12/h3-5,14H,2,7,13H2,1H3
InChIKeyGPCIVDRYEOUCTK-UHFFFAOYSA-N
XLogP0.45
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]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-[(4-amino-2-methoxyphenyl)sulfamoyl]acetate
CID 61456593
ethyl 2-[(5-amino-2-chlorophenyl)sulfamoyl]acetate
CID 54952001
N-(4-amino-2-cyanophenyl)-2-ethoxyacetamide
CID 43548887
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466
ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate
CID 104593262
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014
ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61457117
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474
ethyl 2-[(5-cyano-2-pyridinyl)sulfamoyl]acetate
CID 55063325
N-(4-amino-2-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 43550801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate (CID 61456595) is ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccc(N)cc1C#N.
What is the InChIKey of ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate?
The InChIKey is GPCIVDRYEOUCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-2-18-11(15)7-19(16,17)14-10-4-3-9(13)5-8(10)6-12/h3-5,14H,2,7,13H2,1H3.
What are the key properties of ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate?
ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate has a molecular weight of 283.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate is sourced from PubChem (CID 61456595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).