2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide

C28H26FN3O4S — CID 68506196

IUPAC2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
SMILESCC(C)N(C(=O)C(Cc1cccc(C#N)c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O4S/c1-20(2)32(25-13-11-24(29)12-14-25)28(34)26(18-22-9-6-10-23(17-22)19-30)27(33)31-37(35,36)16-15-21-7-4-3-5-8-21/h3-17,20,26H,18H2,1-2H3,(H,31,33)
InChIKeyRADQCKKJJYRELO-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.41
Rot. Bonds9

About 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide

2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide (PubChem CID 68506196) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
PubChem CID68506196
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
SMILESCC(C)N(C(=O)C(Cc1cccc(C#N)c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O4S/c1-20(2)32(25-13-11-24(29)12-14-25)28(34)26(18-22-9-6-10-23(17-22)19-30)27(33)31-37(35,36)16-15-21-7-4-3-5-8-21/h3-17,20,26H,18H2,1-2H3,(H,31,33)
InChIKeyRADQCKKJJYRELO-UHFFFAOYSA-N
XLogP4.41
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68510500
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
N-benzyl-2-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506045
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 68510437
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8929088
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849225
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55580507
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
CID 60615525

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide (CID 68506196) is 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide is CC(C)N(C(=O)C(Cc1cccc(C#N)c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The InChIKey is RADQCKKJJYRELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-20(2)32(25-13-11-24(29)12-14-25)28(34)26(18-22-9-6-10-23(17-22)19-30)27(33)31-37(35,36)16-15-21-7-4-3-5-8-21/h3-17,20,26H,18H2,1-2H3,(H,31,33).
What are the key properties of 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide has a molecular weight of 519.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide is sourced from PubChem (CID 68506196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).