N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide

C16H19N3O4S — CID 9110074

IUPACN-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S/c1-12(13-6-4-3-5-7-13)11-18-15-9-8-14(24(22,23)17-2)10-16(15)19(20)21/h3-10,12,17-18H,11H2,1-2H3/t12-/m1/s1
InChIKeySEAZRRIWUICFFT-GFCCVEGCSA-N
MW349.41 g/mol
LogP2.72
Rot. Bonds7

About N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide

N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide (PubChem CID 9110074) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
PubChem CID9110074
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S/c1-12(13-6-4-3-5-7-13)11-18-15-9-8-14(24(22,23)17-2)10-16(15)19(20)21/h3-10,12,17-18H,11H2,1-2H3/t12-/m1/s1
InChIKeySEAZRRIWUICFFT-GFCCVEGCSA-N
XLogP2.72
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
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
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
2,4-difluoro-5-nitro-N-(2-phenylpropyl)aniline
CID 43725067
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide (CID 9110074) is N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NC[C@@H](C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide?
The InChIKey is SEAZRRIWUICFFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12(13-6-4-3-5-7-13)11-18-15-9-8-14(24(22,23)17-2)10-16(15)19(20)21/h3-10,12,17-18H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide?
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide is sourced from PubChem (CID 9110074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).