2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

C13H20ClN3O4S — CID 119960405

IUPAC2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NC1CCNCC1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-7-12(16(17)18)8-10(2)13(9)21(19,20)15-11-3-5-14-6-4-11;/h7-8,11,14-15H,3-6H2,1-2H3;1H
InChIKeyFPTSTOSGXTZDHK-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.66
Rot. Bonds4

About 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (PubChem CID 119960405) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
PubChem CID119960405
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NC1CCNCC1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-9-7-12(16(17)18)8-10(2)13(9)21(19,20)15-11-3-5-14-6-4-11;/h7-8,11,14-15H,3-6H2,1-2H3;1H
InChIKeyFPTSTOSGXTZDHK-UHFFFAOYSA-N
XLogP1.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

2,6-dimethyl-N-(4-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide
CID 120723093
4-fluoro-2,6-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 107326148
4-methoxy-2,6-dimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 167945506
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716707
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979216
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (CID 119960405) is 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NC1CCNCC1.Cl.
What is the InChIKey of 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The InChIKey is FPTSTOSGXTZDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-9-7-12(16(17)18)8-10(2)13(9)21(19,20)15-11-3-5-14-6-4-11;/h7-8,11,14-15H,3-6H2,1-2H3;1H.
What are the key properties of 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119960405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).