2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone

C13H16N4O7S — CID 2133711

IUPAC2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O7S/c1-14-4-6-15(7-5-14)13(18)9-25(23,24)12-3-2-10(16(19)20)8-11(12)17(21)22/h2-3,8H,4-7,9H2,1H3
InChIKeyGDNRZLQMUFFMMO-UHFFFAOYSA-N
MW372.36 g/mol
LogP0.05
Rot. Bonds5

About 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone

2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 2133711) has the molecular formula C13H16N4O7S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID2133711
Molecular FormulaC13H16N4O7S
Molecular Weight372.36 g/mol
Exact Mass372.07
IUPAC Name2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O7S/c1-14-4-6-15(7-5-14)13(18)9-25(23,24)12-3-2-10(16(19)20)8-11(12)17(21)22/h2-3,8H,4-7,9H2,1H3
InChIKeyGDNRZLQMUFFMMO-UHFFFAOYSA-N
XLogP0.05
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
CID 7783962
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
CID 5382603
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone (CID 2133711) is 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GDNRZLQMUFFMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7S/c1-14-4-6-15(7-5-14)13(18)9-25(23,24)12-3-2-10(16(19)20)8-11(12)17(21)22/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 372.36 g/mol, XLogP of 0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2133711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).