5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride

C11H15BrClN3O4S — CID 119964575

IUPAC5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCNC1
InChIInChI=1S/C11H14BrN3O4S.ClH/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-9-2-1-5-13-7-9;/h3-4,6,9,13-14H,1-2,5,7H2;1H
InChIKeyHRHOKJJLAITZFR-UHFFFAOYSA-N
MW400.68 g/mol
LogP1.81
Rot. Bonds4

About 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride

5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride (PubChem CID 119964575) has the molecular formula C11H15BrClN3O4S and a molecular weight of 400.68 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
PubChem CID119964575
Molecular FormulaC11H15BrClN3O4S
Molecular Weight400.68 g/mol
Exact Mass398.97
IUPAC Name5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCNC1
InChIInChI=1S/C11H14BrN3O4S.ClH/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-9-2-1-5-13-7-9;/h3-4,6,9,13-14H,1-2,5,7H2;1H
InChIKeyHRHOKJJLAITZFR-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

2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
2,5-dibromo-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716620
2,5-dibromo-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 95400193
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
5-bromo-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967062
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716707
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride (CID 119964575) is 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCNC1.
What is the InChIKey of 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
The InChIKey is HRHOKJJLAITZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S.ClH/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-9-2-1-5-13-7-9;/h3-4,6,9,13-14H,1-2,5,7H2;1H.
What are the key properties of 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride?
5-bromo-2-nitro-N-piperidin-3-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 5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119964575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).