1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone

C19H21N3O6S — CID 9013434

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H21N3O6S/c23-19(14-28-18-9-5-4-8-17(18)22(24)25)20-10-12-21(13-11-20)29(26,27)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyRXUTUHQQBIMFKI-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.65
Rot. Bonds7

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 9013434) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID9013434
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H21N3O6S/c23-19(14-28-18-9-5-4-8-17(18)22(24)25)20-10-12-21(13-11-20)29(26,27)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyRXUTUHQQBIMFKI-UHFFFAOYSA-N
XLogP1.65
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
2-(5-fluoro-2-nitrophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 27914613
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
2-(2-nitrophenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741428
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone (CID 9013434) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is RXUTUHQQBIMFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c23-19(14-28-18-9-5-4-8-17(18)22(24)25)20-10-12-21(13-11-20)29(26,27)15-16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 419.46 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 9013434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).