methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate

C21H22BrNO4S — CID 20553137

IUPACmethyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)c1ccccc1)c1c(C)ccc(Br)c1C
InChIInChI=1S/C21H22BrNO4S/c1-13-10-11-17(22)14(2)19(13)23(15(3)20(25)27-4)18(24)12-28-21(26)16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3
InChIKeyIDUMLEJGEIIOSR-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.53
Rot. Bonds6

About methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate

methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate (PubChem CID 20553137) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
PubChem CID20553137
Molecular FormulaC21H22BrNO4S
Molecular Weight464.38 g/mol
Exact Mass463.05
IUPAC Namemethyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)c1ccccc1)c1c(C)ccc(Br)c1C
InChIInChI=1S/C21H22BrNO4S/c1-13-10-11-17(22)14(2)19(13)23(15(3)20(25)27-4)18(24)12-28-21(26)16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3
InChIKeyIDUMLEJGEIIOSR-UHFFFAOYSA-N
XLogP4.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate (CID 20553137) is methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C(=O)CSC(=O)c1ccccc1)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
The InChIKey is IDUMLEJGEIIOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4S/c1-13-10-11-17(22)14(2)19(13)23(15(3)20(25)27-4)18(24)12-28-21(26)16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3.
What are the key properties of methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate?
methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate has a molecular weight of 464.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 20553137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).