(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide

C18H17N3O4S — CID 121022937

IUPAC(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCCN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-13-4-6-14(7-5-13)8-12-26(24,25)20-10-11-21-17(22)15-3-2-9-19-16(15)18(21)23/h2-9,12,20H,10-11H2,1H3/b12-8+
InChIKeyBBEBHRUFOLTJAK-XYOKQWHBSA-N
MW371.42 g/mol
LogP1.58
Rot. Bonds6

About (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide

(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide (PubChem CID 121022937) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
PubChem CID121022937
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCCN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-13-4-6-14(7-5-13)8-12-26(24,25)20-10-11-21-17(22)15-3-2-9-19-16(15)18(21)23/h2-9,12,20H,10-11H2,1H3/b12-8+
InChIKeyBBEBHRUFOLTJAK-XYOKQWHBSA-N
XLogP1.58
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide 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

N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113082197
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113082221
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113082199
2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide
CID 55906148
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
5-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-2-sulfonamide
CID 113082213
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121022939
(E)-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 121034453
(E)-2-(4-methylphenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)ethenesulfonamide
CID 90579978
phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
CID 121022932
6-(3-hydroxypropyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 61206961
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,6-dimethoxybenzamide
CID 113082133

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide (CID 121022937) is (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)NCCN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
The InChIKey is BBEBHRUFOLTJAK-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13-4-6-14(7-5-13)8-12-26(24,25)20-10-11-21-17(22)15-3-2-9-19-16(15)18(21)23/h2-9,12,20H,10-11H2,1H3/b12-8+.
What are the key properties of (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide?
(E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide has a molecular weight of 371.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2-(4-methylphenyl)ethenesulfonamide is sourced from PubChem (CID 121022937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).