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

C20H13NO5S — CID 71520365

IUPAC(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)cc3cccc1c23
InChIInChI=1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+
InChIKeySMYBPPBIOQBGQO-MDZDMXLPSA-N
MW379.39 g/mol
LogP3.56
Rot. Bonds4

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

(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide (PubChem CID 71520365) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide
PubChem CID71520365
Molecular FormulaC20H13NO5S
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Name(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide
SMILESO=C1OC(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)cc3cccc1c23
InChIInChI=1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+
InChIKeySMYBPPBIOQBGQO-MDZDMXLPSA-N
XLogP3.56
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide (CID 71520365) is (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide is O=C1OC(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)cc3cccc1c23.
What is the InChIKey of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide?
The InChIKey is SMYBPPBIOQBGQO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+.
What are the key properties of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide?
(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide has a molecular weight of 379.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-2-phenylethenesulfonamide is sourced from PubChem (CID 71520365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).