4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide

C13H10N4O5S — CID 169326806

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
SMILESNc1c2c(cc(=O)n1-c1ccc(S(N)(=O)=O)cc1)C(=O)NC2=O
InChIInChI=1S/C13H10N4O5S/c14-11-10-8(12(19)16-13(10)20)5-9(18)17(11)6-1-3-7(4-2-6)23(15,21)22/h1-5H,14H2,(H2,15,21,22)(H,16,19,20)
InChIKeyKZMCQAFLNUSWKU-UHFFFAOYSA-N
MW334.31 g/mol
LogP-1.05
Rot. Bonds2

About 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide (PubChem CID 169326806) has the molecular formula C13H10N4O5S and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
PubChem CID169326806
Molecular FormulaC13H10N4O5S
Molecular Weight334.31 g/mol
Exact Mass334.04
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
SMILESNc1c2c(cc(=O)n1-c1ccc(S(N)(=O)=O)cc1)C(=O)NC2=O
InChIInChI=1S/C13H10N4O5S/c14-11-10-8(12(19)16-13(10)20)5-9(18)17(11)6-1-3-7(4-2-6)23(15,21)22/h1-5H,14H2,(H2,15,21,22)(H,16,19,20)
InChIKeyKZMCQAFLNUSWKU-UHFFFAOYSA-N
XLogP-1.05
TPSA154.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide (CID 169326806) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide is Nc1c2c(cc(=O)n1-c1ccc(S(N)(=O)=O)cc1)C(=O)NC2=O.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide?
The InChIKey is KZMCQAFLNUSWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5S/c14-11-10-8(12(19)16-13(10)20)5-9(18)17(11)6-1-3-7(4-2-6)23(15,21)22/h1-5H,14H2,(H2,15,21,22)(H,16,19,20).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide has a molecular weight of 334.31 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide is sourced from PubChem (CID 169326806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).