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

C18H25N4O4S+ — CID 7497862

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C18H24N4O4S/c1-20(2)15-11-9-14(10-12-15)17(21(3)4)13-19-27(25,26)18-8-6-5-7-16(18)22(23)24/h5-12,17,19H,13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyIOSNHMDOMFYHCK-KRWDZBQOSA-O
MW393.49 g/mol
LogP0.82
Rot. Bonds8

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

[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium (PubChem CID 7497862) has the molecular formula C18H25N4O4S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
PubChem CID7497862
Molecular FormulaC18H25N4O4S+
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])[NH+](C)C)cc1
InChIInChI=1S/C18H24N4O4S/c1-20(2)15-11-9-14(10-12-15)17(21(3)4)13-19-27(25,26)18-8-6-5-7-16(18)22(23)24/h5-12,17,19H,13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyIOSNHMDOMFYHCK-KRWDZBQOSA-O
XLogP0.82
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2,4,5-trimethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497783
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 41455064
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethylphenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497827
[(1R)-2-(bromomethylsulfonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497927
[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-phenylethylsulfonylamino)ethyl]-dimethylazanium
CID 7497943
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497813
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90598879
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium (CID 7497862) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium is CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])[NH+](C)C)cc1.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium?
The InChIKey is IOSNHMDOMFYHCK-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H24N4O4S/c1-20(2)15-11-9-14(10-12-15)17(21(3)4)13-19-27(25,26)18-8-6-5-7-16(18)22(23)24/h5-12,17,19H,13H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium has a molecular weight of 393.49 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 7497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).