ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate

C22H23F3N2O5S — CID 167836163

IUPACethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N2O5S/c1-2-32-21(29)17-5-9-19(10-6-17)33(30,31)27-13-11-26(12-14-27)20(28)15-16-3-7-18(8-4-16)22(23,24)25/h3-10H,2,11-15H2,1H3
InChIKeyNURAZGGQSQESRO-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.96
Rot. Bonds6

About ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 167836163) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID167836163
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Nameethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N2O5S/c1-2-32-21(29)17-5-9-19(10-6-17)33(30,31)27-13-11-26(12-14-27)20(28)15-16-3-7-18(8-4-16)22(23,24)25/h3-10H,2,11-15H2,1H3
InChIKeyNURAZGGQSQESRO-UHFFFAOYSA-N
XLogP2.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 17459639
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 2676093
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate (CID 167836163) is ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is NURAZGGQSQESRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-2-32-21(29)17-5-9-19(10-6-17)33(30,31)27-13-11-26(12-14-27)20(28)15-16-3-7-18(8-4-16)22(23,24)25/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 484.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 167836163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).