2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide

C11H16BrClN2O2S — CID 106335652

IUPAC2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H16BrClN2O2S/c1-15(2)18(16,17)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyZDBLCBPKEJHIMG-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.08
Rot. Bonds6

About 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide

2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335652) has the molecular formula C11H16BrClN2O2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335652
Molecular FormulaC11H16BrClN2O2S
Molecular Weight355.69 g/mol
Exact Mass353.98
IUPAC Name2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H16BrClN2O2S/c1-15(2)18(16,17)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyZDBLCBPKEJHIMG-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(4-methylphenyl)methylamino]ethanesulfonamide
CID 106335849
N,N-dimethyl-2-[(4-propan-2-ylphenyl)methylamino]ethanesulfonamide
CID 106335225
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
4-bromo-3-chloro-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 114175557
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335316
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106334880
2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide
CID 106335084
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335720
N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103581662
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335652) is 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNCc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is ZDBLCBPKEJHIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O2S/c1-15(2)18(16,17)6-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 355.69 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).