3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid

C10H13N3O4S — CID 168700763

IUPAC3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1N1CC(N)CC1=O
InChIInChI=1S/C10H13N3O4S/c11-6-3-10(14)13(5-6)9-2-1-7(4-8(9)12)18(15,16)17/h1-2,4,6H,3,5,11-12H2,(H,15,16,17)
InChIKeyXNBAJKMAUNDOQY-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.42
Rot. Bonds2

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

3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168700763) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168700763
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1N1CC(N)CC1=O
InChIInChI=1S/C10H13N3O4S/c11-6-3-10(14)13(5-6)9-2-1-7(4-8(9)12)18(15,16)17/h1-2,4,6H,3,5,11-12H2,(H,15,16,17)
InChIKeyXNBAJKMAUNDOQY-UHFFFAOYSA-N
XLogP-0.42
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
CID 168718964
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168701174
4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700602
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168671723
4-amino-1-(2-bromo-4-methylsulfonylphenyl)pyrrolidin-2-one
CID 168699646
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168663469
3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
CID 168689088
4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
CID 168709844
5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid
CID 168700713
4-amino-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 43521142

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid (CID 168700763) is 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid is Nc1cc(S(=O)(=O)O)ccc1N1CC(N)CC1=O.
What is the InChIKey of 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is XNBAJKMAUNDOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c11-6-3-10(14)13(5-6)9-2-1-7(4-8(9)12)18(15,16)17/h1-2,4,6H,3,5,11-12H2,(H,15,16,17).
What are the key properties of 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 271.30 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168700763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).