4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

C13H18N4O5S — CID 9279383

IUPAC4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5S/c1-10(18)15-5-7-16(8-6-15)12-4-3-11(23(21,22)14-2)9-13(12)17(19)20/h3-4,9,14H,5-8H2,1-2H3
InChIKeyASWIWYBAQLKGHQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.17
Rot. Bonds4

About 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9279383) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9279383
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5S/c1-10(18)15-5-7-16(8-6-15)12-4-3-11(23(21,22)14-2)9-13(12)17(19)20/h3-4,9,14H,5-8H2,1-2H3
InChIKeyASWIWYBAQLKGHQ-UHFFFAOYSA-N
XLogP0.17
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
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

4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
N-methyl-4-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24621064
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 9279383) is 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ASWIWYBAQLKGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-10(18)15-5-7-16(8-6-15)12-4-3-11(23(21,22)14-2)9-13(12)17(19)20/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9279383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).