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

C23H26N2O6S — CID 6218127

IUPACethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC)CC2)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-31-23(27)19-8-11-20(12-9-19)32(28,29)25-16-14-24(15-17-25)22(26)13-10-18-6-4-5-7-21(18)30-2/h4-13H,3,14-17H2,1-2H3/b13-10+
InChIKeyRKOMDDRCRMSWEM-JLHYYAGUSA-N
MW458.54 g/mol
LogP2.42
Rot. Bonds7

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

ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 6218127) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID6218127
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC)CC2)cc1
InChIInChI=1S/C23H26N2O6S/c1-3-31-23(27)19-8-11-20(12-9-19)32(28,29)25-16-14-24(15-17-25)22(26)13-10-18-6-4-5-7-21(18)30-2/h4-13H,3,14-17H2,1-2H3/b13-10+
InChIKeyRKOMDDRCRMSWEM-JLHYYAGUSA-N
XLogP2.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate (CID 6218127) is ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is RKOMDDRCRMSWEM-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-3-31-23(27)19-8-11-20(12-9-19)32(28,29)25-16-14-24(15-17-25)22(26)13-10-18-6-4-5-7-21(18)30-2/h4-13H,3,14-17H2,1-2H3/b13-10+.
What are the key properties of ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 458.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 6218127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).