[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate

C23H22N2O7S — CID 55397085

IUPAC[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C23H22N2O7S/c26-19-14-21(32-20-9-5-4-8-18(19)20)23(28)31-15-22(27)24-10-12-25(13-11-24)33(29,30)16-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2
InChIKeyILDLLGZALKQWOI-UHFFFAOYSA-N
MW470.50 g/mol
LogP1.62
Rot. Bonds6

About [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 55397085) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID55397085
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C23H22N2O7S/c26-19-14-21(32-20-9-5-4-8-18(19)20)23(28)31-15-22(27)24-10-12-25(13-11-24)33(29,30)16-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2
InChIKeyILDLLGZALKQWOI-UHFFFAOYSA-N
XLogP1.62
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-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-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2433745
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399665
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886539
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 55397647
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 46788299
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4148985
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 27908253
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998185
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7968395

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 55397085) is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is ILDLLGZALKQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c26-19-14-21(32-20-9-5-4-8-18(19)20)23(28)31-15-22(27)24-10-12-25(13-11-24)33(29,30)16-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2.
What are the key properties of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 1.62, 6 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] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 55397085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).