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

C13H16N2O4S — CID 60845011

IUPACethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C13H16N2O4S/c1-2-19-13(16)10-15-20(17,18)12-8-4-3-6-11(12)7-5-9-14/h3-4,6,8,15H,2,9-10,14H2,1H3
InChIKeyGWPYCPPWADQJTM-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.16
Rot. Bonds5

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

ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate (PubChem CID 60845011) 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]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
PubChem CID60845011
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C13H16N2O4S/c1-2-19-13(16)10-15-20(17,18)12-8-4-3-6-11(12)7-5-9-14/h3-4,6,8,15H,2,9-10,14H2,1H3
InChIKeyGWPYCPPWADQJTM-UHFFFAOYSA-N
XLogP-0.16
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 ≤ 5-0.16
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

2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-cyclopropylacetamide
CID 60844819
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 12634204
4-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863801
5-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]pentanamide
CID 106240784
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-propylacetamide
CID 60824642
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
2-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880356
[2-(N-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653528
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605123
2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate (CID 60845011) is ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1ccccc1C#CCN.
What is the InChIKey of ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate?
The InChIKey is GWPYCPPWADQJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-2-19-13(16)10-15-20(17,18)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]sulfonylamino]acetate?
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]acetate has a molecular weight of 296.35 g/mol, XLogP of -0.16, 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]sulfonylamino]acetate is sourced from PubChem (CID 60845011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).