4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride

C12H17BrClN3O4S — CID 120723071

IUPAC4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1CCNCC1NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-8-4-5-14-7-10(8)15-21(19,20)12-3-2-9(13)6-11(12)16(17)18;/h2-3,6,8,10,14-15H,4-5,7H2,1H3;1H
InChIKeyHWVQXIUXDLHZDA-UHFFFAOYSA-N
MW414.71 g/mol
LogP2.06
Rot. Bonds4

About 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride

4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120723071) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120723071
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC Name4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1CCNCC1NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-8-4-5-14-7-10(8)15-21(19,20)12-3-2-9(13)6-11(12)16(17)18;/h2-3,6,8,10,14-15H,4-5,7H2,1H3;1H
InChIKeyHWVQXIUXDLHZDA-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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-fluoro-N-(4-methylpiperidin-3-yl)-6-nitrobenzenesulfonamide;hydrochloride
CID 120722936
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
2,6-dimethyl-N-(4-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide
CID 120723093
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 97307622
3-fluoro-N-(4-methylpiperidin-3-yl)-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120722763
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
5-bromo-2-methoxy-4-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722535
2,5-dimethyl-N-(4-methylpiperidin-3-yl)furan-3-sulfonamide
CID 120723047
2,3-difluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120722734
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (CID 120723071) is 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is CC1CCNCC1NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is HWVQXIUXDLHZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c1-8-4-5-14-7-10(8)15-21(19,20)12-3-2-9(13)6-11(12)16(17)18;/h2-3,6,8,10,14-15H,4-5,7H2,1H3;1H.
What are the key properties of 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).