[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate

C16H22N2O5S — CID 8884408

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NCCC)c1
InChIInChI=1S/C16H22N2O5S/c1-4-9-17-15(19)12(3)23-16(20)13-7-6-8-14(11-13)24(21,22)18-10-5-2/h4,6-8,11-12,18H,1,5,9-10H2,2-3H3,(H,17,19)/t12-/m1/s1
InChIKeyZCEFBYWHOJVGOK-GFCCVEGCSA-N
MW354.43 g/mol
LogP1.22
Rot. Bonds9

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate (PubChem CID 8884408) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
PubChem CID8884408
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NCCC)c1
InChIInChI=1S/C16H22N2O5S/c1-4-9-17-15(19)12(3)23-16(20)13-7-6-8-14(11-13)24(21,22)18-10-5-2/h4,6-8,11-12,18H,1,5,9-10H2,2-3H3,(H,17,19)/t12-/m1/s1
InChIKeyZCEFBYWHOJVGOK-GFCCVEGCSA-N
XLogP1.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(propylsulfamoyl)benzoate
CID 18226146
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
CID 7536967
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973809
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419646
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 8851677
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate (CID 8884408) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate is C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NCCC)c1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate?
The InChIKey is ZCEFBYWHOJVGOK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-4-9-17-15(19)12(3)23-16(20)13-7-6-8-14(11-13)24(21,22)18-10-5-2/h4,6-8,11-12,18H,1,5,9-10H2,2-3H3,(H,17,19)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate has a molecular weight of 354.43 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate is sourced from PubChem (CID 8884408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).