methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate

C16H18N4O4S — CID 2802617

IUPACmethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O4S/c1-24-15(21)13-5-2-3-6-14(13)25(22,23)20-11-9-19(10-12-20)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3
InChIKeyVNSKCRZYQQKDFK-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.77
Rot. Bonds4

About methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate

methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 2802617) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate
PubChem CID2802617
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O4S/c1-24-15(21)13-5-2-3-6-14(13)25(22,23)20-11-9-19(10-12-20)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3
InChIKeyVNSKCRZYQQKDFK-UHFFFAOYSA-N
XLogP0.77
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate 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

Monosulfuron ester
CID 10545784
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
Ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
Methyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
CID 127052902
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 16194671
Methyl 4-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660457
Ethyl 4-[[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]benzoate;hydrochloride
CID 162644530
[(4-Aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate
CID 56683781
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(N,N-diethylsulfamoyl)benzoate
CID 18572378
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(piperidin-1-ylsulfonyl)benzoate
CID 18572379
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(morpholinosulfonyl)benzoate
CID 18572382
Methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylsulfamoyl]benzoate
CID 39660509

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate (CID 2802617) is methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is VNSKCRZYQQKDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-24-15(21)13-5-2-3-6-14(13)25(22,23)20-11-9-19(10-12-20)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3.
What are the key properties of methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate?
methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 362.41 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2802617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).