3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

C12H19BrCl2N4O4S — CID 119966169

IUPAC3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1Br
InChIInChI=1S/C12H17BrN4O4S.2ClH/c13-11-9-10(1-2-12(11)17(18)19)22(20,21)15-5-8-16-6-3-14-4-7-16;;/h1-2,9,14-15H,3-8H2;2*1H
InChIKeyASYJIWHEXYSPGU-UHFFFAOYSA-N
MW466.19 g/mol
LogP1.38
Rot. Bonds6

About 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (PubChem CID 119966169) has the molecular formula C12H19BrCl2N4O4S and a molecular weight of 466.19 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
PubChem CID119966169
Molecular FormulaC12H19BrCl2N4O4S
Molecular Weight466.19 g/mol
Exact Mass463.97
IUPAC Name3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1Br
InChIInChI=1S/C12H17BrN4O4S.2ClH/c13-11-9-10(1-2-12(11)17(18)19)22(20,21)15-5-8-16-6-3-14-4-7-16;;/h1-2,9,14-15H,3-8H2;2*1H
InChIKeyASYJIWHEXYSPGU-UHFFFAOYSA-N
XLogP1.38
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.19
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
CID 119961499
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (CID 119966169) is 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is ASYJIWHEXYSPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O4S.2ClH/c13-11-9-10(1-2-12(11)17(18)19)22(20,21)15-5-8-16-6-3-14-4-7-16;;/h1-2,9,14-15H,3-8H2;2*1H.
What are the key properties of 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 466.19 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119966169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).