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

C22H21NO5S — CID 3650920

IUPAC[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-13-2-10-18(11-3-13)29(26,27)28-17-8-6-16(7-9-17)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-3,6-11,14-15,19-20H,4-5,12H2,1H3
InChIKeyLJBRUJGOZAZHRY-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.30
Rot. Bonds4

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

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 3650920) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID3650920
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-13-2-10-18(11-3-13)29(26,27)28-17-8-6-16(7-9-17)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-3,6-11,14-15,19-20H,4-5,12H2,1H3
InChIKeyLJBRUJGOZAZHRY-UHFFFAOYSA-N
XLogP3.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.30
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] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate (CID 3650920) is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(N3C(=O)C4C5CCC(C5)C4C3=O)cc2)cc1.
What is the InChIKey of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is LJBRUJGOZAZHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-13-2-10-18(11-3-13)29(26,27)28-17-8-6-16(7-9-17)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-3,6-11,14-15,19-20H,4-5,12H2,1H3.
What are the key properties of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate?
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 411.48 g/mol, XLogP of 3.30, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 3650920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).