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

C25H33FN2O5S — CID 91577160

IUPACtert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate
SMILESCC(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN2O5S/c1-19(24(29)33-25(2,3)4)32-23-11-10-22(26)16-21(23)17-27-12-14-28(15-13-27)34(30,31)18-20-8-6-5-7-9-20/h5-11,16,19H,12-15,17-18H2,1-4H3
InChIKeyFAJXIDFVFLTYCO-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.58
Rot. Bonds8

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

tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate (PubChem CID 91577160) has the molecular formula C25H33FN2O5S and a molecular weight of 492.61 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate
PubChem CID91577160
Molecular FormulaC25H33FN2O5S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Nametert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate
SMILESCC(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33FN2O5S/c1-19(24(29)33-25(2,3)4)32-23-11-10-22(26)16-21(23)17-27-12-14-28(15-13-27)34(30,31)18-20-8-6-5-7-9-20/h5-11,16,19H,12-15,17-18H2,1-4H3
InChIKeyFAJXIDFVFLTYCO-UHFFFAOYSA-N
XLogP3.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate?
The IUPAC name of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate (CID 91577160) is tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate?
The canonical SMILES for tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate is CC(Oc1ccc(F)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate?
The InChIKey is FAJXIDFVFLTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O5S/c1-19(24(29)33-25(2,3)4)32-23-11-10-22(26)16-21(23)17-27-12-14-28(15-13-27)34(30,31)18-20-8-6-5-7-9-20/h5-11,16,19H,12-15,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate?
tert-butyl 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoate has a molecular weight of 492.61 g/mol, XLogP of 3.58, 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]propanoate is sourced from PubChem (CID 91577160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).