ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate

C18H18N2O5S — CID 68510229

IUPACethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
SMILESCCOC(=O)C(CCC#N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H18N2O5S/c1-2-25-18(22)16(8-5-11-19)17(21)20-26(23,24)15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12,16H,2,5,8H2,1H3,(H,20,21)
InChIKeyFNKMQQRFRORYCA-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate

ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate (PubChem CID 68510229) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
PubChem CID68510229
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Nameethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
SMILESCCOC(=O)C(CCC#N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H18N2O5S/c1-2-25-18(22)16(8-5-11-19)17(21)20-26(23,24)15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12,16H,2,5,8H2,1H3,(H,20,21)
InChIKeyFNKMQQRFRORYCA-UHFFFAOYSA-N
XLogP2.13
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508393
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
ethyl N'-tert-butyl-N-naphthalen-2-ylsulfonylcarbamimidate
CID 138975368
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
CID 68507721
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
N-hydroxy-4-methylsulfonyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 44609101
CID 68510403
CID 68510403
ethyl 2-amino-3-(benzenesulfonamido)-3-oxopropanoate
CID 103308934

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate?
The IUPAC name of ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate (CID 68510229) is ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate?
The canonical SMILES for ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate is CCOC(=O)C(CCC#N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate?
The InChIKey is FNKMQQRFRORYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-2-25-18(22)16(8-5-11-19)17(21)20-26(23,24)15-10-9-13-6-3-4-7-14(13)12-15/h3-4,6-7,9-10,12,16H,2,5,8H2,1H3,(H,20,21).
What are the key properties of ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate?
ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate has a molecular weight of 374.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate is sourced from PubChem (CID 68510229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).