N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide

C13H20N3O4S+ — CID 4094615

IUPACN-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide
SMILESCC1CCCC(C)[NH+]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4S/c1-10-4-3-5-11(2)15(10)14-21(19,20)13-8-6-12(7-9-13)16(17)18/h6-11,14H,3-5H2,1-2H3/p+1
InChIKeyVDTTVMJMGFSKMF-UHFFFAOYSA-O
MW314.39 g/mol
LogP0.63
Rot. Bonds4

About N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide

N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide (PubChem CID 4094615) has the molecular formula C13H20N3O4S+ and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide
PubChem CID4094615
Molecular FormulaC13H20N3O4S+
Molecular Weight314.39 g/mol
Exact Mass314.12
IUPAC NameN-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide
SMILESCC1CCCC(C)[NH+]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O4S/c1-10-4-3-5-11(2)15(10)14-21(19,20)13-8-6-12(7-9-13)16(17)18/h6-11,14H,3-5H2,1-2H3/p+1
InChIKeyVDTTVMJMGFSKMF-UHFFFAOYSA-O
XLogP0.63
TPSA93.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide (CID 4094615) is N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide is CC1CCCC(C)[NH+]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide?
The InChIKey is VDTTVMJMGFSKMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O4S/c1-10-4-3-5-11(2)15(10)14-21(19,20)13-8-6-12(7-9-13)16(17)18/h6-11,14H,3-5H2,1-2H3/p+1.
What are the key properties of N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide?
N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide has a molecular weight of 314.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 4094615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).