[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate

C14H17BrN2O5S — CID 8851677

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O5S/c1-3-7-16-14(19)10(2)22-13(18)9-17-23(20,21)12-6-4-5-11(15)8-12/h3-6,8,10,17H,1,7,9H2,2H3,(H,16,19)/t10-/m0/s1
InChIKeyZBBJJYHNOQXFOV-JTQLQIEISA-N
MW405.27 g/mol
LogP0.96
Rot. Bonds8

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate (PubChem CID 8851677) has the molecular formula C14H17BrN2O5S and a molecular weight of 405.27 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
PubChem CID8851677
Molecular FormulaC14H17BrN2O5S
Molecular Weight405.27 g/mol
Exact Mass404.00
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O5S/c1-3-7-16-14(19)10(2)22-13(18)9-17-23(20,21)12-6-4-5-11(15)8-12/h3-6,8,10,17H,1,7,9H2,2H3,(H,16,19)/t10-/m0/s1
InChIKeyZBBJJYHNOQXFOV-JTQLQIEISA-N
XLogP0.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 50.96
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

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419646
(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
CID 18204690
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419695
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961636
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 46646799
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961629
2-[(3-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)acetamide
CID 26543777
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 8603350

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate (CID 8851677) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate is C=CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
The InChIKey is ZBBJJYHNOQXFOV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17BrN2O5S/c1-3-7-16-14(19)10(2)22-13(18)9-17-23(20,21)12-6-4-5-11(15)8-12/h3-6,8,10,17H,1,7,9H2,2H3,(H,16,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate has a molecular weight of 405.27 g/mol, XLogP of 0.96, 8 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] 2-[(3-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 8851677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).