[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium

C17H22ClN4O4S+ — CID 9110116

IUPAC[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2Cl)[NH+](C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21ClN4O4S/c1-19-27(25,26)12-8-9-15(16(10-12)22(23)24)20-11-17(21(2)3)13-6-4-5-7-14(13)18/h4-10,17,19-20H,11H2,1-3H3/p+1/t17-/m0/s1
InChIKeyUTSJXUNFCHEJBO-KRWDZBQOSA-O
MW413.91 g/mol
LogP1.45
Rot. Bonds8

About [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium

[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium (PubChem CID 9110116) has the molecular formula C17H22ClN4O4S+ and a molecular weight of 413.91 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
PubChem CID9110116
Molecular FormulaC17H22ClN4O4S+
Molecular Weight413.91 g/mol
Exact Mass413.10
IUPAC Name[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2Cl)[NH+](C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21ClN4O4S/c1-19-27(25,26)12-8-9-15(16(10-12)22(23)24)20-11-17(21(2)3)13-6-4-5-7-14(13)18/h4-10,17,19-20H,11H2,1-3H3/p+1/t17-/m0/s1
InChIKeyUTSJXUNFCHEJBO-KRWDZBQOSA-O
XLogP1.45
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
CID 9110106
N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide
CID 95785196
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
4-[(3-ethyl-2-pyrrolidin-1-ylpentyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42941754
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium (CID 9110116) is [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium is CNS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2Cl)[NH+](C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium?
The InChIKey is UTSJXUNFCHEJBO-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H21ClN4O4S/c1-19-27(25,26)12-8-9-15(16(10-12)22(23)24)20-11-17(21(2)3)13-6-4-5-7-14(13)18/h4-10,17,19-20H,11H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium?
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium has a molecular weight of 413.91 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium is sourced from PubChem (CID 9110116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).