3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid

C10H13N3O6S2 — CID 168718964

IUPAC3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C10H13N3O6S2/c11-8-3-6(21(17,18)19)1-2-9(8)13-5-7(4-10(13)14)20(12,15)16/h1-3,7H,4-5,11H2,(H2,12,15,16)(H,17,18,19)
InChIKeyKYUWZRPKXVIWBE-UHFFFAOYSA-N
MW335.36 g/mol
LogP-1.09
Rot. Bonds3

About 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid

3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168718964) has the molecular formula C10H13N3O6S2 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168718964
Molecular FormulaC10H13N3O6S2
Molecular Weight335.36 g/mol
Exact Mass335.02
IUPAC Name3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C10H13N3O6S2/c11-8-3-6(21(17,18)19)1-2-9(8)13-5-7(4-10(13)14)20(12,15)16/h1-3,7H,4-5,11H2,(H2,12,15,16)(H,17,18,19)
InChIKeyKYUWZRPKXVIWBE-UHFFFAOYSA-N
XLogP-1.09
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic 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-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)terephthalic acid
CID 168718651
4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168717675
4-nitro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718684
1-(2-chloro-4-iodophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718951
2,4-difluoro-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718624
5-oxo-1-(2,3,4-trifluorophenyl)pyrrolidine-3-sulfonamide
CID 168718544
1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717628
1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718565
1-[2-(hydroxymethyl)-4-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717669
3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
CID 168689088

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid (CID 168718964) is 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid is Nc1cc(S(=O)(=O)O)ccc1N1CC(S(N)(=O)=O)CC1=O.
What is the InChIKey of 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is KYUWZRPKXVIWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S2/c11-8-3-6(21(17,18)19)1-2-9(8)13-5-7(4-10(13)14)20(12,15)16/h1-3,7H,4-5,11H2,(H2,12,15,16)(H,17,18,19).
What are the key properties of 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid?
3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 335.36 g/mol, XLogP of -1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168718964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).