2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid

C20H23ClN2O5S — CID 11517780

IUPAC2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O5S/c21-18-6-7-19(28-14-20(24)25)17(12-18)13-22-8-10-23(11-9-22)29(26,27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,24,25)
InChIKeyJBBOMVFXXYZQQP-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.45
Rot. Bonds8

About 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid

2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid (PubChem CID 11517780) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid
PubChem CID11517780
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O5S/c21-18-6-7-19(28-14-20(24)25)17(12-18)13-22-8-10-23(11-9-22)29(26,27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,24,25)
InChIKeyJBBOMVFXXYZQQP-UHFFFAOYSA-N
XLogP2.45
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid (CID 11517780) is 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
The InChIKey is JBBOMVFXXYZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c21-18-6-7-19(28-14-20(24)25)17(12-18)13-22-8-10-23(11-9-22)29(26,27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,24,25).
What are the key properties of 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid?
2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid has a molecular weight of 438.93 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 11517780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).