ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate

C24H29NO8S2 — CID 135055305

IUPACethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate
SMILESCCOC(=O)C(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(OCC)OCC
InChIInChI=1S/C24H29NO8S2/c1-4-31-22(26)24(18-25,23(32-5-2)33-6-3)17-21(34(27,28)19-13-9-7-10-14-19)35(29,30)20-15-11-8-12-16-20/h7-16,21,23H,4-6,17H2,1-3H3
InChIKeyXWQFYGPDPBPIQT-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.12
Rot. Bonds13

About ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate

ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate (PubChem CID 135055305) has the molecular formula C24H29NO8S2 and a molecular weight of 523.63 g/mol. Its IUPAC name is ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate
PubChem CID135055305
Molecular FormulaC24H29NO8S2
Molecular Weight523.63 g/mol
Exact Mass523.13
IUPAC Nameethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate
SMILESCCOC(=O)C(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(OCC)OCC
InChIInChI=1S/C24H29NO8S2/c1-4-31-22(26)24(18-25,23(32-5-2)33-6-3)17-21(34(27,28)19-13-9-7-10-14-19)35(29,30)20-15-11-8-12-16-20/h7-16,21,23H,4-6,17H2,1-3H3
InChIKeyXWQFYGPDPBPIQT-UHFFFAOYSA-N
XLogP3.12
TPSA136.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)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

Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 11690633
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
Ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
CID 90814169
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
CID 11671058
ethyl (2S)-4-(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 177516104

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate?
The IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate (CID 135055305) is ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate.
What is the SMILES notation for ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate?
The canonical SMILES for ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate is CCOC(=O)C(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(OCC)OCC.
What is the InChIKey of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate?
The InChIKey is XWQFYGPDPBPIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8S2/c1-4-31-22(26)24(18-25,23(32-5-2)33-6-3)17-21(34(27,28)19-13-9-7-10-14-19)35(29,30)20-15-11-8-12-16-20/h7-16,21,23H,4-6,17H2,1-3H3.
What are the key properties of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate?
ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate has a molecular weight of 523.63 g/mol, XLogP of 3.12, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate is sourced from PubChem (CID 135055305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).