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

C19H18N2O5S — CID 9488090

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C19H18N2O5S/c1-3-10-20-18(22)13-26-19(23)15-7-5-9-17(12-15)27(24,25)21-16-8-4-6-14(2)11-16/h1,4-9,11-12,21H,10,13H2,2H3,(H,20,22)
InChIKeyXLSIQNKBDJLPFP-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.70
Rot. Bonds7

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

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 9488090) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID9488090
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESC#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C19H18N2O5S/c1-3-10-20-18(22)13-26-19(23)15-7-5-9-17(12-15)27(24,25)21-16-8-4-6-14(2)11-16/h1,4-9,11-12,21H,10,13H2,2H3,(H,20,22)
InChIKeyXLSIQNKBDJLPFP-UHFFFAOYSA-N
XLogP1.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.70
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-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706788
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-bromobenzoate
CID 9017294
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 25041610
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499402
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 9488090) is [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is C#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is XLSIQNKBDJLPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-3-10-20-18(22)13-26-19(23)15-7-5-9-17(12-15)27(24,25)21-16-8-4-6-14(2)11-16/h1,4-9,11-12,21H,10,13H2,2H3,(H,20,22).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 1.70, 7 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-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 9488090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).