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

C10H12N2O4S — CID 168701174

IUPAC3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNC1CC(=O)N(c2cccc(S(=O)(=O)O)c2)C1
InChIInChI=1S/C10H12N2O4S/c11-7-4-10(13)12(6-7)8-2-1-3-9(5-8)17(14,15)16/h1-3,5,7H,4,6,11H2,(H,14,15,16)
InChIKeyXZLHBJAEWIFHAJ-UHFFFAOYSA-N
MW256.28 g/mol
LogP-0.00
Rot. Bonds2

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

3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168701174) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168701174
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNC1CC(=O)N(c2cccc(S(=O)(=O)O)c2)C1
InChIInChI=1S/C10H12N2O4S/c11-7-4-10(13)12(6-7)8-2-1-3-9(5-8)17(14,15)16/h1-3,5,7H,4,6,11H2,(H,14,15,16)
InChIKeyXZLHBJAEWIFHAJ-UHFFFAOYSA-N
XLogP-0.00
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
4-amino-1-(3-bromophenyl)pyrrolidin-2-one
CID 43521015
(4R)-4-amino-1-(3-fluorophenyl)pyrrolidin-2-one
CID 26365707
4-amino-1-(3-phenylphenyl)pyrrolidin-2-one
CID 168700983
3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 119409588
3-[(4S)-4-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 125119424
3-(4-amino-2-oxopyrrolidin-1-yl)-N,N-dimethylbenzamide
CID 168699354
3-[4-(3-aminopiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzenesulfonamide;hydrochloride
CID 119377534
4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700602
4-amino-1-(3-propoxyphenyl)pyrrolidin-2-one
CID 54792593
4-amino-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 43521146

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid (CID 168701174) is 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid is NC1CC(=O)N(c2cccc(S(=O)(=O)O)c2)C1.
What is the InChIKey of 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is XZLHBJAEWIFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c11-7-4-10(13)12(6-7)8-2-1-3-9(5-8)17(14,15)16/h1-3,5,7H,4,6,11H2,(H,14,15,16).
What are the key properties of 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 256.28 g/mol, XLogP of -0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168701174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).