[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate

C15H21N3O5S — CID 55454235

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21N3O5S/c1-16-13-6-4-3-5-12(13)15(20)23-11-14(19)17-7-9-18(10-8-17)24(2,21)22/h3-6,16H,7-11H2,1-2H3
InChIKeyZXOUOTQYQXHQTC-UHFFFAOYSA-N
MW355.42 g/mol
LogP-0.01
Rot. Bonds5

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 55454235) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID55454235
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21N3O5S/c1-16-13-6-4-3-5-12(13)15(20)23-11-14(19)17-7-9-18(10-8-17)24(2,21)22/h3-6,16H,7-11H2,1-2H3
InChIKeyZXOUOTQYQXHQTC-UHFFFAOYSA-N
XLogP-0.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 24530687
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408
N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 31675809
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 36791037
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 27908253
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
CID 7725460
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
ethyl 1-[2-[2-(methanesulfonamido)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7740885
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate (CID 55454235) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is ZXOUOTQYQXHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-16-13-6-4-3-5-12(13)15(20)23-11-14(19)17-7-9-18(10-8-17)24(2,21)22/h3-6,16H,7-11H2,1-2H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 355.42 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 55454235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).