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

C19H21FN2O4S — CID 27000094

IUPACethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H21FN2O4S/c1-2-26-19(23)15-4-3-5-18(14-15)27(24,25)22-12-10-21(11-13-22)17-8-6-16(20)7-9-17/h3-9,14H,2,10-13H2,1H3
InChIKeyDIECMKKTYNHGHX-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.51
Rot. Bonds5

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

ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 27000094) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID27000094
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Nameethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H21FN2O4S/c1-2-26-19(23)15-4-3-5-18(14-15)27(24,25)22-12-10-21(11-13-22)17-8-6-16(20)7-9-17/h3-9,14H,2,10-13H2,1H3
InChIKeyDIECMKKTYNHGHX-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42968963
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 30876470
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
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
N-(4-fluoro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 26239928
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55661885

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 27000094) is ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is DIECMKKTYNHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-2-26-19(23)15-4-3-5-18(14-15)27(24,25)22-12-10-21(11-13-22)17-8-6-16(20)7-9-17/h3-9,14H,2,10-13H2,1H3.
What are the key properties of ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 392.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 27000094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).