5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride

C12H17BrClN3O4S — CID 120726126

IUPAC5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-8-10(3-2-6-14-8)15-21(19,20)12-7-9(13)4-5-11(12)16(17)18;/h4-5,7-8,10,14-15H,2-3,6H2,1H3;1H
InChIKeyAJWUQUXXVWFSLY-UHFFFAOYSA-N
MW414.71 g/mol
LogP2.20
Rot. Bonds4

About 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride

5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120726126) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120726126
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC Name5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-8-10(3-2-6-14-8)15-21(19,20)12-7-9(13)4-5-11(12)16(17)18;/h4-5,7-8,10,14-15H,2-3,6H2,1H3;1H
InChIKeyAJWUQUXXVWFSLY-UHFFFAOYSA-N
XLogP2.20
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 52.20
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

4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
5-bromo-2-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726195
2,5-dibromo-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695307
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 114695261
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 120726896
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120726639
4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120723071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (CID 120726126) is 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is CC1NCCCC1NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is AJWUQUXXVWFSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c1-8-10(3-2-6-14-8)15-21(19,20)12-7-9(13)4-5-11(12)16(17)18;/h4-5,7-8,10,14-15H,2-3,6H2,1H3;1H.
What are the key properties of 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120726126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).