[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate

C21H19NO5S — CID 2936736

IUPAC[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate
SMILESO=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO5S/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-16(11-9-15)27-28(25,26)17-4-2-1-3-5-17/h1-5,8-11,13-14,18-19H,6-7,12H2
InChIKeyQZILCGXCVLXCKE-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.99
Rot. Bonds4

About [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate (PubChem CID 2936736) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate
PubChem CID2936736
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate
SMILESO=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO5S/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-16(11-9-15)27-28(25,26)17-4-2-1-3-5-17/h1-5,8-11,13-14,18-19H,6-7,12H2
InChIKeyQZILCGXCVLXCKE-UHFFFAOYSA-N
XLogP2.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate?
The IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate (CID 2936736) is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate is O=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate?
The InChIKey is QZILCGXCVLXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-20-18-13-6-7-14(12-13)19(18)21(24)22(20)15-8-10-16(11-9-15)27-28(25,26)17-4-2-1-3-5-17/h1-5,8-11,13-14,18-19H,6-7,12H2.
What are the key properties of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate?
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate has a molecular weight of 397.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 2936736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).