ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate

C23H27NO6S2 — CID 11691460

IUPACethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
SMILESCCCCC(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H27NO6S2/c1-3-5-16-23(18-24,22(25)30-4-2)17-21(31(26,27)19-12-8-6-9-13-19)32(28,29)20-14-10-7-11-15-20/h6-15,21H,3-5,16-17H2,1-2H3
InChIKeyGYNJITCKTGUWFH-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.91
Rot. Bonds11

About ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate

ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate (PubChem CID 11691460) has the molecular formula C23H27NO6S2 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate.

Molecular Properties

Compound Nameethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
PubChem CID11691460
Molecular FormulaC23H27NO6S2
Molecular Weight477.60 g/mol
Exact Mass477.13
IUPAC Nameethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
SMILESCCCCC(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H27NO6S2/c1-3-5-16-23(18-24,22(25)30-4-2)17-21(31(26,27)19-12-8-6-9-13-19)32(28,29)20-14-10-7-11-15-20/h6-15,21H,3-5,16-17H2,1-2H3
InChIKeyGYNJITCKTGUWFH-UHFFFAOYSA-N
XLogP3.91
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.91
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
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
Ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
CID 11511836
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 11690633
Ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
CID 90814169
(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one
CID 132556218
methyl (1R,5R)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
CID 134900635
methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
CID 134900636
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 (4S)-3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
CID 135061504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate?
The IUPAC name of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate (CID 11691460) is ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate.
What is the SMILES notation for ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate?
The canonical SMILES for ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate is CCCCC(C#N)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate?
The InChIKey is GYNJITCKTGUWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S2/c1-3-5-16-23(18-24,22(25)30-4-2)17-21(31(26,27)19-12-8-6-9-13-19)32(28,29)20-14-10-7-11-15-20/h6-15,21H,3-5,16-17H2,1-2H3.
What are the key properties of ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate?
ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate has a molecular weight of 477.60 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate is sourced from PubChem (CID 11691460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).