[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C23H24N2O6S — CID 7043676

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1
InChIInChI=1S/C23H24N2O6S/c1-16-7-9-18(10-8-16)32(28,29)25-13-11-24(12-14-25)21(26)15-30-23(27)22-17(2)19-5-3-4-6-20(19)31-22/h3-10H,11-15H2,1-2H3
InChIKeyUFQOTLOPFYMDQY-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.74
Rot. Bonds5

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7043676) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7043676
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1
InChIInChI=1S/C23H24N2O6S/c1-16-7-9-18(10-8-16)32(28,29)25-13-11-24(12-14-25)21(26)15-30-23(27)22-17(2)19-5-3-4-6-20(19)31-22/h3-10H,11-15H2,1-2H3
InChIKeyUFQOTLOPFYMDQY-UHFFFAOYSA-N
XLogP2.74
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7043676) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is UFQOTLOPFYMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-16-7-9-18(10-8-16)32(28,29)25-13-11-24(12-14-25)21(26)15-30-23(27)22-17(2)19-5-3-4-6-20(19)31-22/h3-10H,11-15H2,1-2H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7043676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).