[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C19H17F2N3O6S — CID 4846277

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H17F2N3O6S/c1-2-8-22-19(27)23-17(25)11-30-18(26)12-4-3-5-13(9-12)24-31(28,29)14-6-7-15(20)16(21)10-14/h2-7,9-10,24H,1,8,11H2,(H2,22,23,25,27)
InChIKeyLTZHGDHPKBQHRK-UHFFFAOYSA-N
MW453.42 g/mol
LogP1.93
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 4846277) has the molecular formula C19H17F2N3O6S and a molecular weight of 453.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID4846277
Molecular FormulaC19H17F2N3O6S
Molecular Weight453.42 g/mol
Exact Mass453.08
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H17F2N3O6S/c1-2-8-22-19(27)23-17(25)11-30-18(26)12-4-3-5-13(9-12)24-31(28,29)14-6-7-15(20)16(21)10-14/h2-7,9-10,24H,1,8,11H2,(H2,22,23,25,27)
InChIKeyLTZHGDHPKBQHRK-UHFFFAOYSA-N
XLogP1.93
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.93
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-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2086829
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
4-[(3,4-difluorophenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058545
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 9068332
(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 42938679
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828428
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
CID 2630450
3-[(3,4-difluorophenyl)sulfonylamino]-N-(4-ethoxyphenyl)benzamide
CID 5061186

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 4846277) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is C=CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is LTZHGDHPKBQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O6S/c1-2-8-22-19(27)23-17(25)11-30-18(26)12-4-3-5-13(9-12)24-31(28,29)14-6-7-15(20)16(21)10-14/h2-7,9-10,24H,1,8,11H2,(H2,22,23,25,27).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 453.42 g/mol, XLogP of 1.93, 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] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4846277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).