[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C21H26N4O5S — CID 27012393

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-17-6-8-18(9-7-17)31(28,29)23(2)15-21(27)30-16-20(26)25-13-11-24(12-14-25)19-5-3-4-10-22-19/h3-10H,11-16H2,1-2H3
InChIKeyJFHOSDIWHLLVGW-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.90
Rot. Bonds7

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 27012393) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID27012393
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-17-6-8-18(9-7-17)31(28,29)23(2)15-21(27)30-16-20(26)25-13-11-24(12-14-25)19-5-3-4-10-22-19/h3-10H,11-16H2,1-2H3
InChIKeyJFHOSDIWHLLVGW-UHFFFAOYSA-N
XLogP0.90
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
1-acetyl-N,2-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 20901839
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065293
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377
2-[(4-methylphenyl)methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108997062
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55479329
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
CID 27012435
N-[2-(dimethylamino)ethyl]-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]methanesulfonamide
CID 113138133

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 27012393) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is JFHOSDIWHLLVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-17-6-8-18(9-7-17)31(28,29)23(2)15-21(27)30-16-20(26)25-13-11-24(12-14-25)19-5-3-4-10-22-19/h3-10H,11-16H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 446.53 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 27012393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).