ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate

C13H16N2O4S — CID 61457466

IUPACethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccccc1C#CCN
InChIInChI=1S/C13H16N2O4S/c1-2-19-13(16)10-20(17,18)15-12-8-4-3-6-11(12)7-5-9-14/h3-4,6,8,15H,2,9-10,14H2,1H3
InChIKeyNOBHBXZWVKKVEH-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.30
Rot. Bonds5

About ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate

ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate (PubChem CID 61457466) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
PubChem CID61457466
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1ccccc1C#CCN
InChIInChI=1S/C13H16N2O4S/c1-2-19-13(16)10-20(17,18)15-12-8-4-3-6-11(12)7-5-9-14/h3-4,6,8,15H,2,9-10,14H2,1H3
InChIKeyNOBHBXZWVKKVEH-UHFFFAOYSA-N
XLogP0.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60845011
2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
CID 114812037
ethyl 2-[[2-(1-hydroxyethyl)phenyl]sulfamoyl]acetate
CID 61457351
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
CID 107640763
3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid
CID 107272611
ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
CID 61456595
2-(3-aminoprop-1-ynyl)-N-(propan-2-ylsulfamoyl)aniline
CID 114812041
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-propylpentanamide
CID 82987618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate (CID 61457466) is ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1ccccc1C#CCN.
What is the InChIKey of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate?
The InChIKey is NOBHBXZWVKKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-19-13(16)10-20(17,18)15-12-8-4-3-6-11(12)7-5-9-14/h3-4,6,8,15H,2,9-10,14H2,1H3.
What are the key properties of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate?
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate has a molecular weight of 296.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 61457466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).