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

C23H29N5O5S — CID 55998185

IUPAC[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H29N5O5S/c29-21(17-33-22(30)20-7-11-27(12-8-20)23-24-9-4-10-25-23)26-13-15-28(16-14-26)34(31,32)18-19-5-2-1-3-6-19/h1-6,9-10,20H,7-8,11-18H2
InChIKeyLMHVMODQBSYMDI-UHFFFAOYSA-N
MW487.58 g/mol
LogP0.91
Rot. Bonds7

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

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55998185) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55998185
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H29N5O5S/c29-21(17-33-22(30)20-7-11-27(12-8-20)23-24-9-4-10-25-23)26-13-15-28(16-14-26)34(31,32)18-19-5-2-1-3-6-19/h1-6,9-10,20H,7-8,11-18H2
InChIKeyLMHVMODQBSYMDI-UHFFFAOYSA-N
XLogP0.91
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-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

1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55721872
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999787
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 51111006
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
[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-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 86826366
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55998185) is [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is LMHVMODQBSYMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c29-21(17-33-22(30)20-7-11-27(12-8-20)23-24-9-4-10-25-23)26-13-15-28(16-14-26)34(31,32)18-19-5-2-1-3-6-19/h1-6,9-10,20H,7-8,11-18H2.
What are the key properties of [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55998185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).