1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone

C13H18N3O5S+ — CID 7783962

IUPAC1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
SMILESC[NH+]1CCN(C(=O)CS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3/p+1
InChIKeyAQWYZTBIXGYQHS-UHFFFAOYSA-O
MW328.37 g/mol
LogP-1.27
Rot. Bonds4

About 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone

1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone (PubChem CID 7783962) has the molecular formula C13H18N3O5S+ and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
PubChem CID7783962
Molecular FormulaC13H18N3O5S+
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC Name1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
SMILESC[NH+]1CCN(C(=O)CS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3/p+1
InChIKeyAQWYZTBIXGYQHS-UHFFFAOYSA-O
XLogP-1.27
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
CID 2133711
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640780
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 24696772
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
2-(2-aminophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
CID 61367606
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
CID 7413150

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone?
The IUPAC name of 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone (CID 7783962) is 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone?
The canonical SMILES for 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone is C[NH+]1CCN(C(=O)CS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone?
The InChIKey is AQWYZTBIXGYQHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3/p+1.
What are the key properties of 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone?
1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone has a molecular weight of 328.37 g/mol, XLogP of -1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone is sourced from PubChem (CID 7783962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).