3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid

C11H15N3O6S2 — CID 168682719

IUPAC3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C11H15N3O6S2/c12-9-4-8(22(18,19)20)1-2-10(9)14-5-7(3-11(14)15)6-21(13,16)17/h1-2,4,7H,3,5-6,12H2,(H2,13,16,17)(H,18,19,20)
InChIKeyJDZIPALQHMCAOF-UHFFFAOYSA-N
MW349.39 g/mol
LogP-0.84
Rot. Bonds4

About 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid

3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid (PubChem CID 168682719) has the molecular formula C11H15N3O6S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
PubChem CID168682719
Molecular FormulaC11H15N3O6S2
Molecular Weight349.39 g/mol
Exact Mass349.04
IUPAC Name3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C11H15N3O6S2/c12-9-4-8(22(18,19)20)1-2-10(9)14-5-7(3-11(14)15)6-21(13,16)17/h1-2,4,7H,3,5-6,12H2,(H2,13,16,17)(H,18,19,20)
InChIKeyJDZIPALQHMCAOF-UHFFFAOYSA-N
XLogP-0.84
TPSA160.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.84
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'}

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Related Compounds

3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
CID 168718964
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168671723
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168663469
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682704
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The IUPAC name of 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid (CID 168682719) is 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid is Nc1cc(S(=O)(=O)O)ccc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The InChIKey is JDZIPALQHMCAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S2/c12-9-4-8(22(18,19)20)1-2-10(9)14-5-7(3-11(14)15)6-21(13,16)17/h1-2,4,7H,3,5-6,12H2,(H2,13,16,17)(H,18,19,20).
What are the key properties of 3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid has a molecular weight of 349.39 g/mol, XLogP of -0.84, 4 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-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 168682719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).