5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide

C25H26N2O4S — CID 68543054

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1C
InChIInChI=1S/C25H26N2O4S/c1-3-26(19-7-5-4-6-8-19)32(30,31)21-15-20(14-9-16(21)2)27-24(28)22-17-10-11-18(13-12-17)23(22)25(27)29/h4-11,14-15,17-18,22-23H,3,12-13H2,1-2H3
InChIKeyYHWNEYYYXAUNCS-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.91
Rot. Bonds5

About 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide

5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide (PubChem CID 68543054) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
PubChem CID68543054
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1C
InChIInChI=1S/C25H26N2O4S/c1-3-26(19-7-5-4-6-8-19)32(30,31)21-15-20(14-9-16(21)2)27-24(28)22-17-10-11-18(13-12-17)23(22)25(27)29/h4-11,14-15,17-18,22-23H,3,12-13H2,1-2H3
InChIKeyYHWNEYYYXAUNCS-UHFFFAOYSA-N
XLogP3.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide (CID 68543054) is 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1C.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
The InChIKey is YHWNEYYYXAUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-3-26(19-7-5-4-6-8-19)32(30,31)21-15-20(14-9-16(21)2)27-24(28)22-17-10-11-18(13-12-17)23(22)25(27)29/h4-11,14-15,17-18,22-23H,3,12-13H2,1-2H3.
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 68543054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).