[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C16H20BrN3O6S — CID 2676679

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br
InChIInChI=1S/C16H20BrN3O6S/c1-4-7-18-16(23)19-14(21)9-26-15(22)12-8-11(5-6-13(12)17)27(24,25)20-10(2)3/h4-6,8,10,20H,1,7,9H2,2-3H3,(H2,18,19,21,23)
InChIKeyHGYJPNCBZXHPSZ-UHFFFAOYSA-N
MW462.32 g/mol
LogP1.30
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2676679) has the molecular formula C16H20BrN3O6S and a molecular weight of 462.32 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2676679
Molecular FormulaC16H20BrN3O6S
Molecular Weight462.32 g/mol
Exact Mass461.03
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br
InChIInChI=1S/C16H20BrN3O6S/c1-4-7-18-16(23)19-14(21)9-26-15(22)12-8-11(5-6-13(12)17)27(24,25)20-10(2)3/h4-6,8,10,20H,1,7,9H2,2-3H3,(H2,18,19,21,23)
InChIKeyHGYJPNCBZXHPSZ-UHFFFAOYSA-N
XLogP1.30
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide
CID 9301754
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 4846277
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498236
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
CID 2630450
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 4882718
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2676679) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is HGYJPNCBZXHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O6S/c1-4-7-18-16(23)19-14(21)9-26-15(22)12-8-11(5-6-13(12)17)27(24,25)20-10(2)3/h4-6,8,10,20H,1,7,9H2,2-3H3,(H2,18,19,21,23).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 462.32 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2676679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).