N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide

C18H11NO5S — CID 44788406

IUPACN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23
InChIInChI=1S/C18H11NO5S/c20-17-14-8-4-5-11-9-12(10-15(16(11)14)18(21)24-17)19-25(22,23)13-6-2-1-3-7-13/h1-10,19H
InChIKeyKUQWUQXGRSBRLU-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.95
Rot. Bonds3

About N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide

N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide (PubChem CID 44788406) has the molecular formula C18H11NO5S and a molecular weight of 353.36 g/mol. Its IUPAC name is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide
PubChem CID44788406
Molecular FormulaC18H11NO5S
Molecular Weight353.36 g/mol
Exact Mass353.04
IUPAC NameN-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23
InChIInChI=1S/C18H11NO5S/c20-17-14-8-4-5-11-9-12(10-15(16(11)14)18(21)24-17)19-25(22,23)13-6-2-1-3-7-13/h1-10,19H
InChIKeyKUQWUQXGRSBRLU-UHFFFAOYSA-N
XLogP2.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-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 N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide?
The IUPAC name of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide (CID 44788406) is N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide?
The canonical SMILES for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide is O=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23.
What is the InChIKey of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide?
The InChIKey is KUQWUQXGRSBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S/c20-17-14-8-4-5-11-9-12(10-15(16(11)14)18(21)24-17)19-25(22,23)13-6-2-1-3-7-13/h1-10,19H.
What are the key properties of N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide?
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide has a molecular weight of 353.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide is sourced from PubChem (CID 44788406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).