[(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate

C24H28N2O6S — CID 122420650

About [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate

[(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (PubChem CID 122420650) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
• PubChem CID: 122420650
• Molecular Formula: C24H28N2O6S
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.17
• IUPAC Name: [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
• SMILES: CCN(CC)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1OC(=O)O)OC[C@H]1C[C@@H]21
• InChI: InChI=1S/C24H28N2O6S/c1-3-26(4-2)13-7-9-16-8-5-6-10-21(16)33(29,30)25-20-12-11-18-19-14-17(19)15-31-22(18)23(20)32-24(27)28/h5-12,17,19,25H,3-4,13-15H2,1-2H3,(H,27,28)/b9-7-/t17-,19-/m1/s1
• InChIKey: VKCZSRIIVAKHEC-WZKLPCIESA-N
• XLogP: 4.40
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The IUPAC name of [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (CID 122420650) is [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

What is the SMILES notation for [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The canonical SMILES for [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is CCN(CC)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1OC(=O)O)OC[C@H]1C[C@@H]21.

What is the InChIKey of [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The InChIKey is VKCZSRIIVAKHEC-WZKLPCIESA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-3-26(4-2)13-7-9-16-8-5-6-10-21(16)33(29,30)25-20-12-11-18-19-14-17(19)15-31-22(18)23(20)32-24(27)28/h5-12,17,19,25H,3-4,13-15H2,1-2H3,(H,27,28)/b9-7-/t17-,19-/m1/s1.

What are the key properties of [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

[(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate has a molecular weight of 472.56 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 122420650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).