3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C13H19BrClN3O4S — CID 119968592

IUPAC3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCc1c(Br)cc(S(=O)(=O)NCC2CCCNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18BrN3O4S.ClH/c1-9-12(14)5-11(6-13(9)17(18)19)22(20,21)16-8-10-3-2-4-15-7-10;/h5-6,10,15-16H,2-4,7-8H2,1H3;1H
InChIKeyGKAGUIWQSGBYMJ-UHFFFAOYSA-N
MW428.74 g/mol
LogP2.37
Rot. Bonds5

About 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119968592) has the molecular formula C13H19BrClN3O4S and a molecular weight of 428.74 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119968592
Molecular FormulaC13H19BrClN3O4S
Molecular Weight428.74 g/mol
Exact Mass427.00
IUPAC Name3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCc1c(Br)cc(S(=O)(=O)NCC2CCCNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H18BrN3O4S.ClH/c1-9-12(14)5-11(6-13(9)17(18)19)22(20,21)16-8-10-3-2-4-15-7-10;/h5-6,10,15-16H,2-4,7-8H2,1H3;1H
InChIKeyGKAGUIWQSGBYMJ-UHFFFAOYSA-N
XLogP2.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.74
LogP ≤ 52.37
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-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 120707868
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120582360

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 119968592) is 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is Cc1c(Br)cc(S(=O)(=O)NCC2CCCNC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is GKAGUIWQSGBYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S.ClH/c1-9-12(14)5-11(6-13(9)17(18)19)22(20,21)16-8-10-3-2-4-15-7-10;/h5-6,10,15-16H,2-4,7-8H2,1H3;1H.
What are the key properties of 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 428.74 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119968592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).