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

C10H13N3O4S — CID 168700602

IUPAC4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(N2CC(N)CC2=O)c1
InChIInChI=1S/C10H13N3O4S/c11-6-1-2-9(18(15,16)17)8(3-6)13-5-7(12)4-10(13)14/h1-3,7H,4-5,11-12H2,(H,15,16,17)
InChIKeyPKFIQHPEGFMXKU-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.42
Rot. Bonds2

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

4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168700602) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168700602
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(N2CC(N)CC2=O)c1
InChIInChI=1S/C10H13N3O4S/c11-6-1-2-9(18(15,16)17)8(3-6)13-5-7(12)4-10(13)14/h1-3,7H,4-5,11-12H2,(H,15,16,17)
InChIKeyPKFIQHPEGFMXKU-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

4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168660676
4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168715430
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168701174
4-amino-1-(2-bromo-5-hydroxyphenyl)pyrrolidin-2-one
CID 168700541
4-amino-1-(2-bromo-4-methylsulfonylphenyl)pyrrolidin-2-one
CID 168699646
2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689165
4-amino-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 43521142
3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
CID 168718964
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
4-amino-1-(2,5-dimethyl-1H-pyrrol-3-yl)pyrrolidin-2-one
CID 83531050
4-amino-1-(2-amino-3,5-dichlorophenyl)pyrrolidin-2-one
CID 168701038

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid (CID 168700602) is 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid is Nc1ccc(S(=O)(=O)O)c(N2CC(N)CC2=O)c1.
What is the InChIKey of 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is PKFIQHPEGFMXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c11-6-1-2-9(18(15,16)17)8(3-6)13-5-7(12)4-10(13)14/h1-3,7H,4-5,11-12H2,(H,15,16,17).
What are the key properties of 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
4-amino-2-(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 4-amino-2-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168700602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).