2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide

C24H23N3O4S — CID 68508393

IUPAC2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
SMILESCCN(C(=O)C(CCC#N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-2-27(20-11-4-3-5-12-20)24(29)22(13-8-16-25)23(28)26-32(30,31)21-15-14-18-9-6-7-10-19(18)17-21/h3-7,9-12,14-15,17,22H,2,8,13H2,1H3,(H,26,28)
InChIKeyBIXHJSVEXOQXNN-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.62
Rot. Bonds8

About 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide

2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide (PubChem CID 68508393) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide.

Molecular Properties

Compound Name2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
PubChem CID68508393
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
SMILESCCN(C(=O)C(CCC#N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-2-27(20-11-4-3-5-12-20)24(29)22(13-8-16-25)23(28)26-32(30,31)21-15-14-18-9-6-7-10-19(18)17-21/h3-7,9-12,14-15,17,22H,2,8,13H2,1H3,(H,26,28)
InChIKeyBIXHJSVEXOQXNN-UHFFFAOYSA-N
XLogP3.62
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.62
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

ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
CID 68510229
N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenyl-2-[3-(4-phenylphenyl)prop-2-enyl]propanediamide
CID 68510321
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
CID 68507721
2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508297
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enyl]propanediamide
CID 91483743
CID 68510403
CID 68510403
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
N,N-diethyl-2-[[4-[(3-methylfuran-2-carbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68503547
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
The IUPAC name of 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide (CID 68508393) is 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide.
What is the SMILES notation for 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
The canonical SMILES for 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide is CCN(C(=O)C(CCC#N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
The InChIKey is BIXHJSVEXOQXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-2-27(20-11-4-3-5-12-20)24(29)22(13-8-16-25)23(28)26-32(30,31)21-15-14-18-9-6-7-10-19(18)17-21/h3-7,9-12,14-15,17,22H,2,8,13H2,1H3,(H,26,28).
What are the key properties of 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide has a molecular weight of 449.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide is sourced from PubChem (CID 68508393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).