ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate

C25H31NO8S2 — CID 11671058

IUPACethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
SMILESCCOC(=O)C(C#N)(CC(OCC)OCC)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31NO8S2/c1-4-32-22(33-5-2)17-25(19-26,24(27)34-6-3)18-23(35(28,29)20-13-9-7-10-14-20)36(30,31)21-15-11-8-12-16-21/h7-16,22-23H,4-6,17-18H2,1-3H3
InChIKeyGTAPPRTXFKLCKJ-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.51
Rot. Bonds14

About ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate

ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate (PubChem CID 11671058) has the molecular formula C25H31NO8S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate.

Molecular Properties

Compound Nameethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
PubChem CID11671058
Molecular FormulaC25H31NO8S2
Molecular Weight537.66 g/mol
Exact Mass537.15
IUPAC Nameethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
SMILESCCOC(=O)C(C#N)(CC(OCC)OCC)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31NO8S2/c1-4-32-22(33-5-2)17-25(19-26,24(27)34-6-3)18-23(35(28,29)20-13-9-7-10-14-20)36(30,31)21-15-11-8-12-16-21/h7-16,22-23H,4-6,17-18H2,1-3H3
InChIKeyGTAPPRTXFKLCKJ-UHFFFAOYSA-N
XLogP3.51
TPSA136.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate
CID 53343251
ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
CID 11130669
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
CID 40733935
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079
2,2-diethoxyethylsulfonylbenzene
CID 11436831
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
CID 161451981
diethyl 2-(2,2-diethoxyethyl)-2-methylpropanedioate
CID 12825638
ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
CID 175302666
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate?
The IUPAC name of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate (CID 11671058) is ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate.
What is the SMILES notation for ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate?
The canonical SMILES for ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate is CCOC(=O)C(C#N)(CC(OCC)OCC)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate?
The InChIKey is GTAPPRTXFKLCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8S2/c1-4-32-22(33-5-2)17-25(19-26,24(27)34-6-3)18-23(35(28,29)20-13-9-7-10-14-20)36(30,31)21-15-11-8-12-16-21/h7-16,22-23H,4-6,17-18H2,1-3H3.
What are the key properties of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate?
ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate has a molecular weight of 537.66 g/mol, XLogP of 3.51, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate is sourced from PubChem (CID 11671058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).