2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide

C11H16BrN3O4S — CID 106335284

IUPAC2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O4S/c1-14(2)20(18,19)6-5-13-8-9-3-4-10(12)7-11(9)15(16)17/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHUZGIPGZEWBLSV-UHFFFAOYSA-N
MW366.24 g/mol
LogP1.34
Rot. Bonds7

About 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide

2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335284) has the molecular formula C11H16BrN3O4S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335284
Molecular FormulaC11H16BrN3O4S
Molecular Weight366.24 g/mol
Exact Mass365.00
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O4S/c1-14(2)20(18,19)6-5-13-8-9-3-4-10(12)7-11(9)15(16)17/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyHUZGIPGZEWBLSV-UHFFFAOYSA-N
XLogP1.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 114381150
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335284) is 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is HUZGIPGZEWBLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4S/c1-14(2)20(18,19)6-5-13-8-9-3-4-10(12)7-11(9)15(16)17/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).