3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

C16H16N2O6S — CID 50889885

IUPAC3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S/c1-12-6-8-13(9-7-12)17(11-10-16(19)20)25(23,24)15-5-3-2-4-14(15)18(21)22/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYURDNZOGPVGDKZ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.57
Rot. Bonds7

About 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50889885) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50889885
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S/c1-12-6-8-13(9-7-12)17(11-10-16(19)20)25(23,24)15-5-3-2-4-14(15)18(21)22/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYURDNZOGPVGDKZ-UHFFFAOYSA-N
XLogP2.57
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
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'}

Analyze 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 92852254
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2278637
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
3-[ethyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61007014
2-(4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 50890619
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (CID 50889885) is 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is YURDNZOGPVGDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-12-6-8-13(9-7-12)17(11-10-16(19)20)25(23,24)15-5-3-2-4-14(15)18(21)22/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 364.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50889885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).