2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide

C17H22N2O3S — CID 57328245

IUPAC2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C17H22N2O3S/c1-13(2)12-19-16(20)17(3,4)14-6-8-15(9-7-14)23(21,22)11-5-10-18/h5-9,11,13H,12H2,1-4H3,(H,19,20)/b11-5+
InChIKeyGWSVQTKHUVTEQU-VZUCSPMQSA-N
MW334.44 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide

2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 57328245) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID57328245
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C17H22N2O3S/c1-13(2)12-19-16(20)17(3,4)14-6-8-15(9-7-14)23(21,22)11-5-10-18/h5-9,11,13H,12H2,1-4H3,(H,19,20)/b11-5+
InChIKeyGWSVQTKHUVTEQU-VZUCSPMQSA-N
XLogP2.55
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 57328245) is 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1.
What is the InChIKey of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is GWSVQTKHUVTEQU-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13(2)12-19-16(20)17(3,4)14-6-8-15(9-7-14)23(21,22)11-5-10-18/h5-9,11,13H,12H2,1-4H3,(H,19,20)/b11-5+.
What are the key properties of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide?
2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 334.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 57328245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).