2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide

C16H26N3O4S+ — CID 8721914

IUPAC2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C16H25N3O4S/c1-11-6-7-13(19(20)21)8-14(11)24(22,23)17-12-9-15(2,3)18-16(4,5)10-12/h6-8,12,17-18H,9-10H2,1-5H3/p+1
InChIKeyTXYJRZAACNAOLE-UHFFFAOYSA-O
MW356.47 g/mol
LogP1.46
Rot. Bonds4

About 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide

2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide (PubChem CID 8721914) has the molecular formula C16H26N3O4S+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide
PubChem CID8721914
Molecular FormulaC16H26N3O4S+
Molecular Weight356.47 g/mol
Exact Mass356.16
IUPAC Name2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C16H25N3O4S/c1-11-6-7-13(19(20)21)8-14(11)24(22,23)17-12-9-15(2,3)18-16(4,5)10-12/h6-8,12,17-18H,9-10H2,1-5H3/p+1
InChIKeyTXYJRZAACNAOLE-UHFFFAOYSA-O
XLogP1.46
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545232
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
CID 7798978
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
N-cyclopentyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 83228763
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitrobenzenesulfonamide
CID 114631548

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide (CID 8721914) is 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1.
What is the InChIKey of 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide?
The InChIKey is TXYJRZAACNAOLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O4S/c1-11-6-7-13(19(20)21)8-14(11)24(22,23)17-12-9-15(2,3)18-16(4,5)10-12/h6-8,12,17-18H,9-10H2,1-5H3/p+1.
What are the key properties of 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide?
2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide has a molecular weight of 356.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide is sourced from PubChem (CID 8721914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).