5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate

C₂₃H₂₉N₃O₉S — CID 177293538

About 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate

5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate (PubChem CID 177293538) has the molecular formula C₂₃H₂₉N₃O₉S and a molecular weight of 523.56 g/mol. Its IUPAC name is 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
• PubChem CID: 177293538
• Molecular Formula: C₂₃H₂₉N₃O₉S
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.16
• IUPAC Name: 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
• SMILES: O=C(NS(=O)(=O)NCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C23H29N3O9S/c27-22(34-16-21-19-8-4-1-2-5-9-20(19)21)25-36(31,32)24-14-6-3-7-15-33-23(28)35-18-12-10-17(11-13-18)26(29)30/h10-13,19-21,24H,3-9,14-16H2,(H,25,27)/t19-,20+,21?
• InChIKey: SOOBUYBLDJQFQT-WCRBZPEASA-N
• XLogP: 3.28
• TPSA: 163.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?

The IUPAC name of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate (CID 177293538) is 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?

The canonical SMILES for 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate is O=C(NS(=O)(=O)NCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC1[C@H]2CCC#CCC[C@@H]12.

What is the InChIKey of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?

The InChIKey is SOOBUYBLDJQFQT-WCRBZPEASA-N. The full InChI is InChI=1S/C23H29N3O9S/c27-22(34-16-21-19-8-4-1-2-5-9-20(19)21)25-36(31,32)24-14-6-3-7-15-33-23(28)35-18-12-10-17(11-13-18)26(29)30/h10-13,19-21,24H,3-9,14-16H2,(H,25,27)/t19-,20+,21?.

What are the key properties of 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate?

5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate has a molecular weight of 523.56 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 177293538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177293538 — identifiers, structure, computed properties (public domain)

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