methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate

C29H32N2O6S — CID 11060544

About methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate

methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate (PubChem CID 11060544) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
• PubChem CID: 11060544
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C29H32N2O6S/c1-37-28(32)11-5-3-2-4-9-26-23-16-17-24(20-23)29(26)30-38(35,36)25-18-13-21(14-19-25)12-15-22-8-6-7-10-27(22)31(33)34/h2,4,6-8,10,13-14,18-19,23-24,26,29-30H,3,5,9,11,16-17,20H2,1H3/b4-2-/t23-,24+,26+,29+/m0/s1
• InChIKey: BJZNBFAIYDQNQA-WSPAXHNXSA-N
• XLogP: 4.98
• TPSA: 115.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate (CID 11060544) is methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1.

What is the InChIKey of methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?

The InChIKey is BJZNBFAIYDQNQA-WSPAXHNXSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-37-28(32)11-5-3-2-4-9-26-23-16-17-24(20-23)29(26)30-38(35,36)25-18-13-21(14-19-25)12-15-22-8-6-7-10-27(22)31(33)34/h2,4,6-8,10,13-14,18-19,23-24,26,29-30H,3,5,9,11,16-17,20H2,1H3/b4-2-/t23-,24+,26+,29+/m0/s1.

What are the key properties of methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?

methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate has a molecular weight of 536.65 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate is sourced from PubChem (CID 11060544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).