ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate

C23H21NO4S — CID 58591895

IUPACethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H21NO4S/c1-2-28-22(25)23(17-24,14-15-29(26,27)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)16-20/h3-13,16H,2,14-15H2,1H3
InChIKeyIIUBYPHMCMYOPK-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate

ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate (PubChem CID 58591895) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate
PubChem CID58591895
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Nameethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H21NO4S/c1-2-28-22(25)23(17-24,14-15-29(26,27)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)16-20/h3-13,16H,2,14-15H2,1H3
InChIKeyIIUBYPHMCMYOPK-UHFFFAOYSA-N
XLogP4.03
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate (CID 58591895) is ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate is CCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate?
The InChIKey is IIUBYPHMCMYOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-2-28-22(25)23(17-24,14-15-29(26,27)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)16-20/h3-13,16H,2,14-15H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate?
ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate has a molecular weight of 407.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-2-cyano-2-naphthalen-2-ylbutanoate is sourced from PubChem (CID 58591895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).