[(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C21H24BrN3O5S — CID 118063572

About [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 118063572) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 118063572
• Molecular Formula: C21H24BrN3O5S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.06
• IUPAC Name: [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCN2C(CO)C(c3ccc(Br)cc3)[C@@H]2C1
• InChI: InChI=1S/C21H24BrN3O5S/c22-16-9-7-15(8-10-16)21-18-13-23(11-3-4-12-24(18)19(21)14-26)31(29,30)20-6-2-1-5-17(20)25(27)28/h1-2,5-10,18-19,21,26H,3-4,11-14H2/t18-,19?,21?/m0/s1
• InChIKey: KRBMCQGOOQNZJF-JSOIOWGOSA-N
• XLogP: 2.97
• TPSA: 103.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 118063572) is [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCN2C(CO)C(c3ccc(Br)cc3)[C@@H]2C1.

What is the InChIKey of [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is KRBMCQGOOQNZJF-JSOIOWGOSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c22-16-9-7-15(8-10-16)21-18-13-23(11-3-4-12-24(18)19(21)14-26)31(29,30)20-6-2-1-5-17(20)25(27)28/h1-2,5-10,18-19,21,26H,3-4,11-14H2/t18-,19?,21?/m0/s1.

What are the key properties of [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

[(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 510.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 118063572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).