[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate

C21H20N2O4S — CID 6213143

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20N2O4S/c1-23(2)28(25,26)19-8-5-6-16(14-19)15-27-21(24)13-12-18-11-10-17-7-3-4-9-20(17)22-18/h3-14H,15H2,1-2H3/b13-12+
InChIKeyPLWCOQSSAYQOIF-OUKQBFOZSA-N
MW396.47 g/mol
LogP3.24
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate

[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 6213143) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID6213143
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20N2O4S/c1-23(2)28(25,26)19-8-5-6-16(14-19)15-27-21(24)13-12-18-11-10-17-7-3-4-9-20(17)22-18/h3-14H,15H2,1-2H3/b13-12+
InChIKeyPLWCOQSSAYQOIF-OUKQBFOZSA-N
XLogP3.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate (CID 6213143) is [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate is CN(C)S(=O)(=O)c1cccc(COC(=O)/C=C/c2ccc3ccccc3n2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is PLWCOQSSAYQOIF-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-23(2)28(25,26)19-8-5-6-16(14-19)15-27-21(24)13-12-18-11-10-17-7-3-4-9-20(17)22-18/h3-14H,15H2,1-2H3/b13-12+.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 396.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 6213143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).