3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H25FN2O5S — CID 24980735

IUPAC3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-2-28-18-5-7-19(8-6-18)29-16-11-21(25)23-12-14-24(15-13-23)30(26,27)20-9-3-17(22)4-10-20/h3-10H,2,11-16H2,1H3
InChIKeyADUSHWRTCNZGAS-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.53
Rot. Bonds8

About 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 24980735) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID24980735
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O5S/c1-2-28-18-5-7-19(8-6-18)29-16-11-21(25)23-12-14-24(15-13-23)30(26,27)20-9-3-17(22)4-10-20/h3-10H,2,11-16H2,1H3
InChIKeyADUSHWRTCNZGAS-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 24980735) is 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is ADUSHWRTCNZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-2-28-18-5-7-19(8-6-18)29-16-11-21(25)23-12-14-24(15-13-23)30(26,27)20-9-3-17(22)4-10-20/h3-10H,2,11-16H2,1H3.
What are the key properties of 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 436.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 24980735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).