2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid

C36H38F2N4O8S2 — CID 67134736

IUPAC2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)C(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1)Oc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C36H38F2N4O8S2/c37-29-11-13-33(27(23-29)25-39-15-19-41(20-16-39)51(45,46)31-7-3-1-4-8-31)49-36(35(43)44)50-34-14-12-30(38)24-28(34)26-40-17-21-42(22-18-40)52(47,48)32-9-5-2-6-10-32/h1-14,23-24,36H,15-22,25-26H2,(H,43,44)
InChIKeyFJKRDZAXPXNWII-UHFFFAOYSA-N
MW756.85 g/mol
LogP3.85
Rot. Bonds13

About 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid

2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid (PubChem CID 67134736) has the molecular formula C36H38F2N4O8S2 and a molecular weight of 756.85 g/mol. Its IUPAC name is 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid
PubChem CID67134736
Molecular FormulaC36H38F2N4O8S2
Molecular Weight756.85 g/mol
Exact Mass756.21
IUPAC Name2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)C(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1)Oc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C36H38F2N4O8S2/c37-29-11-13-33(27(23-29)25-39-15-19-41(20-16-39)51(45,46)31-7-3-1-4-8-31)49-36(35(43)44)50-34-14-12-30(38)24-28(34)26-40-17-21-42(22-18-40)52(47,48)32-9-5-2-6-10-32/h1-14,23-24,36H,15-22,25-26H2,(H,43,44)
InChIKeyFJKRDZAXPXNWII-UHFFFAOYSA-N
XLogP3.85
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid (CID 67134736) is 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid is O=C(O)C(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1)Oc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid?
The InChIKey is FJKRDZAXPXNWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N4O8S2/c37-29-11-13-33(27(23-29)25-39-15-19-41(20-16-39)51(45,46)31-7-3-1-4-8-31)49-36(35(43)44)50-34-14-12-30(38)24-28(34)26-40-17-21-42(22-18-40)52(47,48)32-9-5-2-6-10-32/h1-14,23-24,36H,15-22,25-26H2,(H,43,44).
What are the key properties of 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid?
2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid has a molecular weight of 756.85 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 67134736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).