ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

C22H22N2O6S — CID 2402306

IUPACethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H22N2O6S/c1-2-29-22(26)16-7-9-18(10-8-16)31(27,28)24-13-11-23(12-14-24)21(25)20-15-17-5-3-4-6-19(17)30-20/h3-10,15H,2,11-14H2,1H3
InChIKeyXJMUGKNXKAJHIQ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.76
Rot. Bonds5

About ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 2402306) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID2402306
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Nameethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H22N2O6S/c1-2-29-22(26)16-7-9-18(10-8-16)31(27,28)24-13-11-23(12-14-24)21(25)20-15-17-5-3-4-6-19(17)30-20/h3-10,15H,2,11-14H2,1H3
InChIKeyXJMUGKNXKAJHIQ-UHFFFAOYSA-N
XLogP2.76
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (CID 2402306) is ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is XJMUGKNXKAJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-2-29-22(26)16-7-9-18(10-8-16)31(27,28)24-13-11-23(12-14-24)21(25)20-15-17-5-3-4-6-19(17)30-20/h3-10,15H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 442.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2402306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).