4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

C16H16N4O4S — CID 133333201

IUPAC4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)c2cccc(C#N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O4S/c1-11(13-5-3-4-12(8-13)10-17)19-15-7-6-14(25(23,24)18-2)9-16(15)20(21)22/h3-9,11,18-19H,1-2H3
InChIKeyKSEYWVPTRGIQIG-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.55
Rot. Bonds6

About 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133333201) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133333201
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)c2cccc(C#N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O4S/c1-11(13-5-3-4-12(8-13)10-17)19-15-7-6-14(25(23,24)18-2)9-16(15)20(21)22/h3-9,11,18-19H,1-2H3
InChIKeyKSEYWVPTRGIQIG-UHFFFAOYSA-N
XLogP2.55
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
CID 9283404
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146975
4-[[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 96529886
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 133333201) is 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC(C)c2cccc(C#N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is KSEYWVPTRGIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-11(13-5-3-4-12(8-13)10-17)19-15-7-6-14(25(23,24)18-2)9-16(15)20(21)22/h3-9,11,18-19H,1-2H3.
What are the key properties of 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 360.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133333201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).