ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate

C21H23NO6S2 — CID 90814169

IUPACethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23NO6S2/c1-2-28-20(23)21(17-22,13-15-29(24,25)18-9-5-3-6-10-18)14-16-30(26,27)19-11-7-4-8-12-19/h3-12H,2,13-16H2,1H3
InChIKeySIUNDHAUEDHPPZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.79
Rot. Bonds10

About ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate

ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate (PubChem CID 90814169) has the molecular formula C21H23NO6S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
PubChem CID90814169
Molecular FormulaC21H23NO6S2
Molecular Weight449.55 g/mol
Exact Mass449.10
IUPAC Nameethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23NO6S2/c1-2-28-20(23)21(17-22,13-15-29(24,25)18-9-5-3-6-10-18)14-16-30(26,27)19-11-7-4-8-12-19/h3-12H,2,13-16H2,1H3
InChIKeySIUNDHAUEDHPPZ-UHFFFAOYSA-N
XLogP2.79
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
3-(2,2-Dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 159340957
Ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
CID 11511836
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 11690633
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
CID 134900588
Ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
CID 135035884
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate
CID 135055305
Methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate
CID 139257034
Ethyl 5,5-bis(benzenesulfonyl)-2-fluoro-3-methylpentanoate
CID 177579623
ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate
CID 10812198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate (CID 90814169) is ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate is CCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate?
The InChIKey is SIUNDHAUEDHPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S2/c1-2-28-20(23)21(17-22,13-15-29(24,25)18-9-5-3-6-10-18)14-16-30(26,27)19-11-7-4-8-12-19/h3-12H,2,13-16H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate?
ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate has a molecular weight of 449.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate is sourced from PubChem (CID 90814169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).