2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide

C21H21N3O4S — CID 68507368

IUPAC2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(CC#N)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-2-24(18-11-7-4-8-12-18)21(26)19(13-15-22)20(25)23-29(27,28)16-14-17-9-5-3-6-10-17/h3-12,14,16,19H,2,13H2,1H3,(H,23,25)
InChIKeyHGFTXHWGTMRPMF-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.69
Rot. Bonds8

About 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide

2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide (PubChem CID 68507368) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
PubChem CID68507368
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(CC#N)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-2-24(18-11-7-4-8-12-18)21(26)19(13-15-22)20(25)23-29(27,28)16-14-17-9-5-3-6-10-17/h3-12,14,16,19H,2,13H2,1H3,(H,23,25)
InChIKeyHGFTXHWGTMRPMF-UHFFFAOYSA-N
XLogP2.69
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.69
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

4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 68510437
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507266
ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
CID 87479038
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68510500
N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide
CID 68507910
2-(2-methylpropyl)-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide
CID 68507088
2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508393
N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenyl-2-[3-(4-phenylphenyl)prop-2-enyl]propanediamide
CID 68510321

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The IUPAC name of 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide (CID 68507368) is 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide.
What is the SMILES notation for 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The canonical SMILES for 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide is CCN(C(=O)C(CC#N)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The InChIKey is HGFTXHWGTMRPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-24(18-11-7-4-8-12-18)21(26)19(13-15-22)20(25)23-29(27,28)16-14-17-9-5-3-6-10-17/h3-12,14,16,19H,2,13H2,1H3,(H,23,25).
What are the key properties of 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide has a molecular weight of 411.48 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide is sourced from PubChem (CID 68507368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).