ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate

C22H23FN2O5S — CID 2676093

IUPACethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H23FN2O5S/c1-2-30-22(27)18-7-9-20(10-8-18)31(28,29)25-14-12-24(13-15-25)21(26)11-6-17-4-3-5-19(23)16-17/h3-11,16H,2,12-15H2,1H3/b11-6+
InChIKeyCNMYTHJOQLGJFG-IZZDOVSWSA-N
MW446.50 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 2676093) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID2676093
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Nameethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H23FN2O5S/c1-2-30-22(27)18-7-9-20(10-8-18)31(28,29)25-14-12-24(13-15-25)21(26)11-6-17-4-3-5-19(23)16-17/h3-11,16H,2,12-15H2,1H3/b11-6+
InChIKeyCNMYTHJOQLGJFG-IZZDOVSWSA-N
XLogP2.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate (CID 2676093) is ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is CNMYTHJOQLGJFG-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-2-30-22(27)18-7-9-20(10-8-18)31(28,29)25-14-12-24(13-15-25)21(26)11-6-17-4-3-5-19(23)16-17/h3-11,16H,2,12-15H2,1H3/b11-6+.
What are the key properties of ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 446.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2676093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).