propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C20H23FN2O4S — CID 27000036

IUPACpropyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-2-14-27-20(24)16-4-3-5-19(15-16)28(25,26)23-12-10-22(11-13-23)18-8-6-17(21)7-9-18/h3-9,15H,2,10-14H2,1H3
InChIKeyMIUFENZUBKKPLC-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.90
Rot. Bonds6

About propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 27000036) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namepropyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID27000036
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Namepropyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H23FN2O4S/c1-2-14-27-20(24)16-4-3-5-19(15-16)28(25,26)23-12-10-22(11-13-23)18-8-6-17(21)7-9-18/h3-9,15H,2,10-14H2,1H3
InChIKeyMIUFENZUBKKPLC-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42968963
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 30876470
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55661885
N-(3-ethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 42965111
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 78773750
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330
propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129451354

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 27000036) is propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is CCCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is MIUFENZUBKKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-2-14-27-20(24)16-4-3-5-19(15-16)28(25,26)23-12-10-22(11-13-23)18-8-6-17(21)7-9-18/h3-9,15H,2,10-14H2,1H3.
What are the key properties of propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 406.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 27000036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).