ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate

C22H25N3O5S — CID 55989089

IUPACethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-29-22(26)18-7-9-20(10-8-18)31(27,28)25-13-11-24(12-14-25)15-16-30-21-6-4-3-5-19(21)17-23/h3-10H,2,11-16H2,1H3
InChIKeyNFUOQJQWWXJLJG-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.12
Rot. Bonds8

About ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 55989089) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID55989089
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Nameethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-29-22(26)18-7-9-20(10-8-18)31(27,28)25-13-11-24(12-14-25)15-16-30-21-6-4-3-5-19(21)17-23/h3-10H,2,11-16H2,1H3
InChIKeyNFUOQJQWWXJLJG-UHFFFAOYSA-N
XLogP2.12
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55987931
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(4-ethylphenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 110410208
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
2-[2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 55989762
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate (CID 55989089) is ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3C#N)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is NFUOQJQWWXJLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-29-22(26)18-7-9-20(10-8-18)31(27,28)25-13-11-24(12-14-25)15-16-30-21-6-4-3-5-19(21)17-23/h3-10H,2,11-16H2,1H3.
What are the key properties of ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 443.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55989089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).