tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate

C24H31FN2O5S — CID 91474920

IUPACtert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H31FN2O5S/c1-24(2,3)32-23(28)17-31-22-10-9-21(25)15-20(22)16-26-11-13-27(14-12-26)33(29,30)18-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3
InChIKeyGTMSAMYDSXGHGJ-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.19
Rot. Bonds8

About tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate

tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate (PubChem CID 91474920) has the molecular formula C24H31FN2O5S and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate
PubChem CID91474920
Molecular FormulaC24H31FN2O5S
Molecular Weight478.59 g/mol
Exact Mass478.19
IUPAC Nametert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H31FN2O5S/c1-24(2,3)32-23(28)17-31-22-10-9-21(25)15-20(22)16-26-11-13-27(14-12-26)33(29,30)18-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3
InChIKeyGTMSAMYDSXGHGJ-UHFFFAOYSA-N
XLogP3.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate (CID 91474920) is tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate?
The InChIKey is GTMSAMYDSXGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5S/c1-24(2,3)32-23(28)17-31-22-10-9-21(25)15-20(22)16-26-11-13-27(14-12-26)33(29,30)18-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate?
tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate has a molecular weight of 478.59 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 91474920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).