1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid

C12H15N3O6S — CID 120964052

IUPAC1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6S/c1-13-22(20,21)9-2-3-10(11(6-9)15(18)19)14-5-4-8(7-14)12(16)17/h2-3,6,8,13H,4-5,7H2,1H3,(H,16,17)
InChIKeyILYKTRVMYPFAQV-UHFFFAOYSA-N
MW329.33 g/mol
LogP0.41
Rot. Bonds5

About 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid

1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 120964052) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
PubChem CID120964052
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC Name1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6S/c1-13-22(20,21)9-2-3-10(11(6-9)15(18)19)14-5-4-8(7-14)12(16)17/h2-3,6,8,13H,4-5,7H2,1H3,(H,16,17)
InChIKeyILYKTRVMYPFAQV-UHFFFAOYSA-N
XLogP0.41
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.41
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'}

Analyze 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic 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

4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid (CID 120964052) is 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid is CNS(=O)(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ILYKTRVMYPFAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6S/c1-13-22(20,21)9-2-3-10(11(6-9)15(18)19)14-5-4-8(7-14)12(16)17/h2-3,6,8,13H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120964052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).