[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate

C21H20ClF3N2O6S — CID 140537615

IUPAC[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O6S/c22-16-6-7-18(32-14-19(28)33-20(29)21(23,24)25)15(12-16)13-26-8-10-27(11-9-26)34(30,31)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2
InChIKeyRRGQVUKQKRYUBJ-UHFFFAOYSA-N
MW520.91 g/mol
LogP2.86
Rot. Bonds7

About [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate

[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 140537615) has the molecular formula C21H20ClF3N2O6S and a molecular weight of 520.91 g/mol. Its IUPAC name is [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate
PubChem CID140537615
Molecular FormulaC21H20ClF3N2O6S
Molecular Weight520.91 g/mol
Exact Mass520.07
IUPAC Name[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O6S/c22-16-6-7-18(32-14-19(28)33-20(29)21(23,24)25)15(12-16)13-26-8-10-27(11-9-26)34(30,31)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2
InChIKeyRRGQVUKQKRYUBJ-UHFFFAOYSA-N
XLogP2.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.91
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate
CID 91483306
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
CID 91420955
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 9087034
2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11605462
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate (CID 140537615) is [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate is O=C(COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is RRGQVUKQKRYUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O6S/c22-16-6-7-18(32-14-19(28)33-20(29)21(23,24)25)15(12-16)13-26-8-10-27(11-9-26)34(30,31)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2.
What are the key properties of [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate?
[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 520.91 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140537615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).