[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C21H20ClF3N2O5S — CID 16525023

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20ClF3N2O5S/c22-17-4-6-18(7-5-17)33(30,31)27-10-8-26(9-11-27)19(28)14-32-20(29)13-15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13-14H2
InChIKeyGNWRZPFJZHOYME-UHFFFAOYSA-N
MW504.91 g/mol
LogP2.98
Rot. Bonds6

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 16525023) has the molecular formula C21H20ClF3N2O5S and a molecular weight of 504.91 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID16525023
Molecular FormulaC21H20ClF3N2O5S
Molecular Weight504.91 g/mol
Exact Mass504.07
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20ClF3N2O5S/c22-17-4-6-18(7-5-17)33(30,31)27-10-8-26(9-11-27)19(28)14-32-20(29)13-15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13-14H2
InChIKeyGNWRZPFJZHOYME-UHFFFAOYSA-N
XLogP2.98
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 16525023) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(Cc1cccc(C(F)(F)F)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is GNWRZPFJZHOYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5S/c22-17-4-6-18(7-5-17)33(30,31)27-10-8-26(9-11-27)19(28)14-32-20(29)13-15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13-14H2.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 504.91 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 16525023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).