3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

C11H15BrClN3O4S — CID 119960387

IUPAC3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNCC2)cc1Br
InChIInChI=1S/C11H14BrN3O4S.ClH/c12-10-7-9(1-2-11(10)15(16)17)20(18,19)14-8-3-5-13-6-4-8;/h1-2,7-8,13-14H,3-6H2;1H
InChIKeyYZCMLWNFKFAAGK-UHFFFAOYSA-N
MW400.68 g/mol
LogP1.81
Rot. Bonds4

About 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (PubChem CID 119960387) has the molecular formula C11H15BrClN3O4S and a molecular weight of 400.68 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
PubChem CID119960387
Molecular FormulaC11H15BrClN3O4S
Molecular Weight400.68 g/mol
Exact Mass398.97
IUPAC Name3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNCC2)cc1Br
InChIInChI=1S/C11H14BrN3O4S.ClH/c12-10-7-9(1-2-11(10)15(16)17)20(18,19)14-8-3-5-13-6-4-8;/h1-2,7-8,13-14H,3-6H2;1H
InChIKeyYZCMLWNFKFAAGK-UHFFFAOYSA-N
XLogP1.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 51.81
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

3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
CID 119967656
3-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967226
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 90100934
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
3,4-dichloro-N-piperidin-4-ylbenzenesulfonamide
CID 28810999
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (CID 119960387) is 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCNCC2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The InChIKey is YZCMLWNFKFAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S.ClH/c12-10-7-9(1-2-11(10)15(16)17)20(18,19)14-8-3-5-13-6-4-8;/h1-2,7-8,13-14H,3-6H2;1H.
What are the key properties of 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride has a molecular weight of 400.68 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119960387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).