4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid

C11H15N3O6S — CID 43386266

IUPAC4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
SMILESCNS(=O)(=O)c1ccc(NCCCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O6S/c1-12-21(19,20)8-4-5-9(10(7-8)14(17)18)13-6-2-3-11(15)16/h4-5,7,12-13H,2-3,6H2,1H3,(H,15,16)
InChIKeyMGSUWBPJVPLQOB-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.78
Rot. Bonds8

About 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid

4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid (PubChem CID 43386266) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
PubChem CID43386266
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
SMILESCNS(=O)(=O)c1ccc(NCCCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O6S/c1-12-21(19,20)8-4-5-9(10(7-8)14(17)18)13-6-2-3-11(15)16/h4-5,7,12-13H,2-3,6H2,1H3,(H,15,16)
InChIKeyMGSUWBPJVPLQOB-UHFFFAOYSA-N
XLogP0.78
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133302386
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133375156
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid?
The IUPAC name of 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid (CID 43386266) is 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid.
What is the SMILES notation for 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid?
The canonical SMILES for 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid is CNS(=O)(=O)c1ccc(NCCCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid?
The InChIKey is MGSUWBPJVPLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-12-21(19,20)8-4-5-9(10(7-8)14(17)18)13-6-2-3-11(15)16/h4-5,7,12-13H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid?
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid has a molecular weight of 317.32 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid is sourced from PubChem (CID 43386266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).