(1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione

C21H18BrN3O5S — CID 90264353

About (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione

(1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione (PubChem CID 90264353) has the molecular formula C21H18BrN3O5S and a molecular weight of 504.36 g/mol. Its IUPAC name is (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione.

Molecular Properties

• Compound Name: (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
• PubChem CID: 90264353
• Molecular Formula: C21H18BrN3O5S
• Molecular Weight: 504.36 g/mol
• Exact Mass: 503.02
• IUPAC Name: (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
• SMILES: O=C1[C@@H]2C[C@]3(Br)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]2COCN12
• InChI: InChI=1S/C21H18BrN3O5S/c22-21-10-16-18(26)23-12-30-11-17(23)19(27)24(16)20(21)25(15-9-5-4-8-14(15)21)31(28,29)13-6-2-1-3-7-13/h1-9,16-17,20H,10-12H2/t16-,17-,20-,21-/m0/s1
• InChIKey: OSTORSYAWZREOP-USNOLKROSA-N
• XLogP: 1.61
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?

The IUPAC name of (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione (CID 90264353) is (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione.

What is the SMILES notation for (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?

The canonical SMILES for (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione is O=C1[C@@H]2C[C@]3(Br)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]2COCN12.

What is the InChIKey of (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?

The InChIKey is OSTORSYAWZREOP-USNOLKROSA-N. The full InChI is InChI=1S/C21H18BrN3O5S/c22-21-10-16-18(26)23-12-30-11-17(23)19(27)24(16)20(21)25(15-9-5-4-8-14(15)21)31(28,29)13-6-2-1-3-7-13/h1-9,16-17,20H,10-12H2/t16-,17-,20-,21-/m0/s1.

What are the key properties of (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione?

(1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione has a molecular weight of 504.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,10S,12S)-19-(benzenesulfonyl)-12-bromo-6-oxa-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione is sourced from PubChem (CID 90264353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).