ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate

C26H25NO6S2 — CID 11511836

IUPACethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25NO6S2/c1-2-33-25(28)26(20-27,18-21-12-6-3-7-13-21)19-24(34(29,30)22-14-8-4-9-15-22)35(31,32)23-16-10-5-11-17-23/h3-17,24H,2,18-19H2,1H3
InChIKeyYCRJILGARHSVBW-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.97
Rot. Bonds10

About ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate

ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate (PubChem CID 11511836) has the molecular formula C26H25NO6S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate.

Molecular Properties

Compound Nameethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
PubChem CID11511836
Molecular FormulaC26H25NO6S2
Molecular Weight511.62 g/mol
Exact Mass511.11
IUPAC Nameethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25NO6S2/c1-2-33-25(28)26(20-27,18-21-12-6-3-7-13-21)19-24(34(29,30)22-14-8-4-9-15-22)35(31,32)23-16-10-5-11-17-23/h3-17,24H,2,18-19H2,1H3
InChIKeyYCRJILGARHSVBW-UHFFFAOYSA-N
XLogP3.97
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
CID 58591888
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
Ethyl 2-[4-(4-cyanophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetate
CID 69584002
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 11690633
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
Ethyl 4-(4-methylphenyl)sulfonyl-4-methylsulfanyl-3-phenylbutanoate
CID 13554632
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-phenylacetate
CID 15323081
Ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)-2-methylsulfanylacetate
CID 15323083
Ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
Methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanoate
CID 76388121

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate?
The IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate (CID 11511836) is ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate.
What is the SMILES notation for ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate?
The canonical SMILES for ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate is CCOC(=O)C(C#N)(Cc1ccccc1)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate?
The InChIKey is YCRJILGARHSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S2/c1-2-33-25(28)26(20-27,18-21-12-6-3-7-13-21)19-24(34(29,30)22-14-8-4-9-15-22)35(31,32)23-16-10-5-11-17-23/h3-17,24H,2,18-19H2,1H3.
What are the key properties of ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate?
ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate has a molecular weight of 511.62 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate is sourced from PubChem (CID 11511836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).