2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide

C21H27N3O4S — CID 25333155

IUPAC2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CNc1ccc(OCC)c(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-5-14-24(18-10-8-7-9-11-18)21(25)16-22-17-12-13-19(28-6-2)20(15-17)29(26,27)23(3)4/h5,7-13,15,22H,1,6,14,16H2,2-4H3
InChIKeyPYFZHGOQMNXLBV-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.97
Rot. Bonds10

About 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide

2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 25333155) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide
PubChem CID25333155
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CNc1ccc(OCC)c(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-5-14-24(18-10-8-7-9-11-18)21(25)16-22-17-12-13-19(28-6-2)20(15-17)29(26,27)23(3)4/h5,7-13,15,22H,1,6,14,16H2,2-4H3
InChIKeyPYFZHGOQMNXLBV-UHFFFAOYSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide (CID 25333155) is 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CNc1ccc(OCC)c(S(=O)(=O)N(C)C)c1)c1ccccc1.
What is the InChIKey of 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is PYFZHGOQMNXLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-5-14-24(18-10-8-7-9-11-18)21(25)16-22-17-12-13-19(28-6-2)20(15-17)29(26,27)23(3)4/h5,7-13,15,22H,1,6,14,16H2,2-4H3.
What are the key properties of 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide?
2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 417.53 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 25333155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).