[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate

C18H18N2O5S2 — CID 8627794

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/Sc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H18N2O5S2/c1-13(25-17(21)11-12-26-15-5-3-2-4-6-15)18(22)20-14-7-9-16(10-8-14)27(19,23)24/h2-13H,1H3,(H,20,22)(H2,19,23,24)/b12-11+/t13-/m0/s1
InChIKeyWEWCKCRKVRFSOV-YLSINNKHSA-N
MW406.49 g/mol
LogP2.51
Rot. Bonds7

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627794) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627794
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/Sc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H18N2O5S2/c1-13(25-17(21)11-12-26-15-5-3-2-4-6-15)18(22)20-14-7-9-16(10-8-14)27(19,23)24/h2-13H,1H3,(H,20,22)(H2,19,23,24)/b12-11+/t13-/m0/s1
InChIKeyWEWCKCRKVRFSOV-YLSINNKHSA-N
XLogP2.51
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2R)-2-phenoxypropanoate
CID 7833590
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568133
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628057
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylbutanoate
CID 16504393
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-phenylcyclopentane-1-carboxylate
CID 9440930
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628208
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
2-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 164613992
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] thiophene-2-carboxylate
CID 2570849

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627794) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate is C[C@H](OC(=O)/C=C/Sc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is WEWCKCRKVRFSOV-YLSINNKHSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-13(25-17(21)11-12-26-15-5-3-2-4-6-15)18(22)20-14-7-9-16(10-8-14)27(19,23)24/h2-13H,1H3,(H,20,22)(H2,19,23,24)/b12-11+/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 406.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).