[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate

C16H20N2O5S — CID 8987349

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NCC=C)c1
InChIInChI=1S/C16H20N2O5S/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/h4-8,11-12,18H,1-2,9-10H2,3H3,(H,17,19)/t12-/m0/s1
InChIKeySXIXGFADAUNYPX-LBPRGKRZSA-N
MW352.41 g/mol
LogP1.00
Rot. Bonds9

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 8987349) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID8987349
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NCC=C)c1
InChIInChI=1S/C16H20N2O5S/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/h4-8,11-12,18H,1-2,9-10H2,3H3,(H,17,19)/t12-/m0/s1
InChIKeySXIXGFADAUNYPX-LBPRGKRZSA-N
XLogP1.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.00
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

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973809
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987332
[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
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate (CID 8987349) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NCC=C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is SXIXGFADAUNYPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O5S/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/h4-8,11-12,18H,1-2,9-10H2,3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 352.41 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 8987349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).