3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid

C12H16N2O7S — CID 59620493

IUPAC3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
SMILESCOC(CC(=O)O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O7S/c1-13(8-9(21-2)7-12(15)16)22(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWURVCUMFLGFGNO-UHFFFAOYSA-N
MW332.33 g/mol
LogP0.70
Rot. Bonds8

About 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid

3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 59620493) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID59620493
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
SMILESCOC(CC(=O)O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O7S/c1-13(8-9(21-2)7-12(15)16)22(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWURVCUMFLGFGNO-UHFFFAOYSA-N
XLogP0.70
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
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'}

Analyze 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic 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

dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
CID 172846274
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
CID 142888674
ethyl 2-[methyl-[(2S)-3-[methyl-(2-nitrophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 67042434

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid (CID 59620493) is 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid is COC(CC(=O)O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is WURVCUMFLGFGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-13(8-9(21-2)7-12(15)16)22(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid?
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 332.33 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 59620493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).