[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate

C21H17Br2NO5S — CID 98120908

IUPAC[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
SMILESO=C1[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17Br2NO5S/c22-18-14-10-15(19(18)23)17-16(14)20(25)24(21(17)26)11-6-8-12(9-7-11)29-30(27,28)13-4-2-1-3-5-13/h1-9,14-19H,10H2/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyONGCVNVDCDIOOH-KOUJMVCDSA-N
MW555.24 g/mol
LogP3.74
Rot. Bonds4

About [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate

[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate (PubChem CID 98120908) has the molecular formula C21H17Br2NO5S and a molecular weight of 555.24 g/mol. Its IUPAC name is [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
PubChem CID98120908
Molecular FormulaC21H17Br2NO5S
Molecular Weight555.24 g/mol
Exact Mass552.92
IUPAC Name[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
SMILESO=C1[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17Br2NO5S/c22-18-14-10-15(19(18)23)17-16(14)20(25)24(21(17)26)11-6-8-12(9-7-11)29-30(27,28)13-4-2-1-3-5-13/h1-9,14-19H,10H2/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyONGCVNVDCDIOOH-KOUJMVCDSA-N
XLogP3.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate (CID 98120908) is [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate is O=C1[C@H]2[C@@H]3C[C@H]([C@@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?
The InChIKey is ONGCVNVDCDIOOH-KOUJMVCDSA-N. The full InChI is InChI=1S/C21H17Br2NO5S/c22-18-14-10-15(19(18)23)17-16(14)20(25)24(21(17)26)11-6-8-12(9-7-11)29-30(27,28)13-4-2-1-3-5-13/h1-9,14-19H,10H2/t14-,15-,16-,17-,18-,19+/m0/s1.
What are the key properties of [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate?
[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate has a molecular weight of 555.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 98120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).