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

C38H42F2N4O8S2 — CID 67134886

IUPAC2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)C(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C38H42F2N4O8S2/c39-33-11-13-35(31(23-33)25-41-15-19-43(20-16-41)53(47,48)27-29-7-3-1-4-8-29)51-38(37(45)46)52-36-14-12-34(40)24-32(36)26-42-17-21-44(22-18-42)54(49,50)28-30-9-5-2-6-10-30/h1-14,23-24,38H,15-22,25-28H2,(H,45,46)
InChIKeyJILSWEXUWQSZGW-UHFFFAOYSA-N
MW784.90 g/mol
LogP4.13
Rot. Bonds15

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

2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid (PubChem CID 67134886) has the molecular formula C38H42F2N4O8S2 and a molecular weight of 784.90 g/mol. Its IUPAC name is 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid
PubChem CID67134886
Molecular FormulaC38H42F2N4O8S2
Molecular Weight784.90 g/mol
Exact Mass784.24
IUPAC Name2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)C(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C38H42F2N4O8S2/c39-33-11-13-35(31(23-33)25-41-15-19-43(20-16-41)53(47,48)27-29-7-3-1-4-8-29)51-38(37(45)46)52-36-14-12-34(40)24-32(36)26-42-17-21-44(22-18-42)54(49,50)28-30-9-5-2-6-10-30/h1-14,23-24,38H,15-22,25-28H2,(H,45,46)
InChIKeyJILSWEXUWQSZGW-UHFFFAOYSA-N
XLogP4.13
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.90
LogP ≤ 54.13
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-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid (CID 67134886) is 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid is O=C(O)C(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid?
The InChIKey is JILSWEXUWQSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N4O8S2/c39-33-11-13-35(31(23-33)25-41-15-19-43(20-16-41)53(47,48)27-29-7-3-1-4-8-29)51-38(37(45)46)52-36-14-12-34(40)24-32(36)26-42-17-21-44(22-18-42)54(49,50)28-30-9-5-2-6-10-30/h1-14,23-24,38H,15-22,25-28H2,(H,45,46).
What are the key properties of 2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid?
2,2-bis[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid has a molecular weight of 784.90 g/mol, XLogP of 4.13, 15 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-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 67134886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).