[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate

C15H18N2O5S — CID 9330273

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)NCCC)c1
InChIInChI=1S/C15H18N2O5S/c1-3-8-16-14(18)11-22-15(19)12-6-5-7-13(10-12)23(20,21)17-9-4-2/h1,5-7,10,17H,4,8-9,11H2,2H3,(H,16,18)
InChIKeySTLNCBTUPCYHII-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.28
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate (PubChem CID 9330273) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
PubChem CID9330273
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)NCCC)c1
InChIInChI=1S/C15H18N2O5S/c1-3-8-16-14(18)11-22-15(19)12-6-5-7-13(10-12)23(20,21)17-9-4-2/h1,5-7,10,17H,4,8-9,11H2,2H3,(H,16,18)
InChIKeySTLNCBTUPCYHII-UHFFFAOYSA-N
XLogP0.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.28
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-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 9330312
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537050
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536992
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536885
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536863

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate (CID 9330273) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate is C#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)NCCC)c1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate?
The InChIKey is STLNCBTUPCYHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-8-16-14(18)11-22-15(19)12-6-5-7-13(10-12)23(20,21)17-9-4-2/h1,5-7,10,17H,4,8-9,11H2,2H3,(H,16,18).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate has a molecular weight of 338.39 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate is sourced from PubChem (CID 9330273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).