[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

C13H23BrN3O2S+ — CID 7497927

IUPAC[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)CBr)[NH+](C)C)cc1
InChIInChI=1S/C13H22BrN3O2S/c1-16(2)12-7-5-11(6-8-12)13(17(3)4)9-15-20(18,19)10-14/h5-8,13,15H,9-10H2,1-4H3/p+1/t13-/m0/s1
InChIKeyZDSFFXXRPSOPDT-ZDUSSCGKSA-O
MW365.32 g/mol
LogP0.21
Rot. Bonds7

About [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7497927) has the molecular formula C13H23BrN3O2S+ and a molecular weight of 365.32 g/mol. Its IUPAC name is [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7497927
Molecular FormulaC13H23BrN3O2S+
Molecular Weight365.32 g/mol
Exact Mass364.07
IUPAC Name[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)CBr)[NH+](C)C)cc1
InChIInChI=1S/C13H22BrN3O2S/c1-16(2)12-7-5-11(6-8-12)13(17(3)4)9-15-20(18,19)10-14/h5-8,13,15H,9-10H2,1-4H3/p+1/t13-/m0/s1
InChIKeyZDSFFXXRPSOPDT-ZDUSSCGKSA-O
XLogP0.21
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-phenylethylsulfonylamino)ethyl]-dimethylazanium
CID 7497943
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497827
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497783
[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497813
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497862
[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495828
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 43956477
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]propane-1-sulfonamide
CID 7497762

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7497927) is [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is CN(C)c1ccc([C@H](CNS(=O)(=O)CBr)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is ZDSFFXXRPSOPDT-ZDUSSCGKSA-O. The full InChI is InChI=1S/C13H22BrN3O2S/c1-16(2)12-7-5-11(6-8-12)13(17(3)4)9-15-20(18,19)10-14/h5-8,13,15H,9-10H2,1-4H3/p+1/t13-/m0/s1.
What are the key properties of [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 365.32 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7497927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).