4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid

C11H15N3O4S — CID 168660676

IUPAC4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
SMILESNCC1CC(=O)N(c2cc(N)ccc2S(=O)(=O)O)C1
InChIInChI=1S/C11H15N3O4S/c12-5-7-3-11(15)14(6-7)9-4-8(13)1-2-10(9)19(16,17)18/h1-2,4,7H,3,5-6,12-13H2,(H,16,17,18)
InChIKeyRUOXYZMFJUZWPR-UHFFFAOYSA-N
MW285.32 g/mol
LogP-0.17
Rot. Bonds3

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

4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid (PubChem CID 168660676) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
PubChem CID168660676
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
SMILESNCC1CC(=O)N(c2cc(N)ccc2S(=O)(=O)O)C1
InChIInChI=1S/C11H15N3O4S/c12-5-7-3-11(15)14(6-7)9-4-8(13)1-2-10(9)19(16,17)18/h1-2,4,7H,3,5-6,12-13H2,(H,16,17,18)
InChIKeyRUOXYZMFJUZWPR-UHFFFAOYSA-N
XLogP-0.17
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.17
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-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700602
4-amino-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168715430
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168659855
4-(aminomethyl)-1-(5-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168661049
4-(aminomethyl)-1-[4-chloro-2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660632
4-(aminomethyl)-1-(2-iodophenyl)pyrrolidin-2-one
CID 168660871
4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660569
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168663469
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid (CID 168660676) is 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid is NCC1CC(=O)N(c2cc(N)ccc2S(=O)(=O)O)C1.
What is the InChIKey of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
The InChIKey is RUOXYZMFJUZWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c12-5-7-3-11(15)14(6-7)9-4-8(13)1-2-10(9)19(16,17)18/h1-2,4,7H,3,5-6,12-13H2,(H,16,17,18).
What are the key properties of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid?
4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid has a molecular weight of 285.32 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 168660676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).