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

C11H14N2O4S2 — CID 168671723

IUPAC4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)cc1N1CC(CS)CC1=O
InChIInChI=1S/C11H14N2O4S2/c12-9-2-1-8(19(15,16)17)4-10(9)13-5-7(6-18)3-11(13)14/h1-2,4,7,18H,3,5-6,12H2,(H,15,16,17)
InChIKeyXVPGFMLKQZPKJL-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.80
Rot. Bonds3

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

4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid (PubChem CID 168671723) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
PubChem CID168671723
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
SMILESNc1ccc(S(=O)(=O)O)cc1N1CC(CS)CC1=O
InChIInChI=1S/C11H14N2O4S2/c12-9-2-1-8(19(15,16)17)4-10(9)13-5-7(6-18)3-11(13)14/h1-2,4,7,18H,3,5-6,12H2,(H,15,16,17)
InChIKeyXVPGFMLKQZPKJL-UHFFFAOYSA-N
XLogP0.80
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.80
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
4-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168663469
3-amino-4-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168700763
1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671788
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
4-hydroxy-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzenesulfonic acid
CID 168709844
3-amino-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzenesulfonic acid
CID 168718964
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
[1-(2-amino-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677212
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The IUPAC name of 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid (CID 168671723) is 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid is Nc1ccc(S(=O)(=O)O)cc1N1CC(CS)CC1=O.
What is the InChIKey of 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
The InChIKey is XVPGFMLKQZPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c12-9-2-1-8(19(15,16)17)4-10(9)13-5-7(6-18)3-11(13)14/h1-2,4,7,18H,3,5-6,12H2,(H,15,16,17).
What are the key properties of 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid?
4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid has a molecular weight of 302.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzenesulfonic acid is sourced from PubChem (CID 168671723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).