2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid

C20H21F3N2O5S — CID 11518211

IUPAC2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O5S/c21-20(22,23)16-6-7-18(30-14-19(26)27)15(12-16)13-24-8-10-25(11-9-24)31(28,29)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2,(H,26,27)
InChIKeyMNRULTNYMVKEMA-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.68
Rot. Bonds7

About 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 11518211) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID11518211
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21F3N2O5S/c21-20(22,23)16-6-7-18(30-14-19(26)27)15(12-16)13-24-8-10-25(11-9-24)31(28,29)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2,(H,26,27)
InChIKeyMNRULTNYMVKEMA-UHFFFAOYSA-N
XLogP2.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 11518211) is 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is MNRULTNYMVKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c21-20(22,23)16-6-7-18(30-14-19(26)27)15(12-16)13-24-8-10-25(11-9-24)31(28,29)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2,(H,26,27).
What are the key properties of 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 11518211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).