[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C24H26N2O7S — CID 55399665

IUPAC[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(C)c2c1
InChIInChI=1S/C24H26N2O7S/c1-17-20-14-19(31-2)8-9-21(20)33-23(17)24(28)32-15-22(27)25-10-12-26(13-11-25)34(29,30)16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyVVJIIUVJPZPWPC-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.58
Rot. Bonds7

About [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55399665) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55399665
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(C)c2c1
InChIInChI=1S/C24H26N2O7S/c1-17-20-14-19(31-2)8-9-21(20)33-23(17)24(28)32-15-22(27)25-10-12-26(13-11-25)34(29,30)16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyVVJIIUVJPZPWPC-UHFFFAOYSA-N
XLogP2.58
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 27908253
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085
ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 4019132
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886539
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8522616
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270221

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 55399665) is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(C)c2c1.
What is the InChIKey of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VVJIIUVJPZPWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-17-20-14-19(31-2)8-9-21(20)33-23(17)24(28)32-15-22(27)25-10-12-26(13-11-25)34(29,30)16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).