5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C23H21BrN4O4S — CID 98168042

About 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 98168042) has the molecular formula C23H21BrN4O4S and a molecular weight of 529.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
• PubChem CID: 98168042
• Molecular Formula: C23H21BrN4O4S
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.05
• IUPAC Name: 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
• SMILES: [H]/N=c1\c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc2n1C[C@H]1CCCO1
• InChI: InChI=1S/C23H21BrN4O4S/c1-14-4-2-10-27-21(14)26-22-18(23(27)29)12-19(20(25)28(22)13-16-5-3-11-32-16)33(30,31)17-8-6-15(24)7-9-17/h2,4,6-10,12,16,25H,3,5,11,13H2,1H3/b25-20+/t16-/m1/s1
• InChIKey: IOZNKCSGJCJHJR-WLTRUERESA-N
• XLogP: 3.21
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The IUPAC name of 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 98168042) is 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The canonical SMILES for 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc2n1C[C@H]1CCCO1.

What is the InChIKey of 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The InChIKey is IOZNKCSGJCJHJR-WLTRUERESA-N. The full InChI is InChI=1S/C23H21BrN4O4S/c1-14-4-2-10-27-21(14)26-22-18(23(27)29)12-19(20(25)28(22)13-16-5-3-11-32-16)33(30,31)17-8-6-15(24)7-9-17/h2,4,6-10,12,16,25H,3,5,11,13H2,1H3/b25-20+/t16-/m1/s1.

What are the key properties of 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 529.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 98168042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).