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

C24H25FN2O6S — CID 122420660

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

[(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (PubChem CID 122420660) has the molecular formula C24H25FN2O6S and a molecular weight of 488.54 g/mol. Its IUPAC name is [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
• PubChem CID: 122420660
• Molecular Formula: C24H25FN2O6S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.14
• IUPAC Name: [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1OC[C@H]1C[C@@H]21
• InChI: InChI=1S/C24H25FN2O6S/c25-17-5-8-21(15(12-17)4-3-11-27-9-1-2-10-27)34(30,31)26-20-7-6-18-19-13-16(19)14-32-22(18)23(20)33-24(28)29/h3-8,12,16,19,26H,1-2,9-11,13-14H2,(H,28,29)/b4-3-/t16-,19-/m1/s1
• InChIKey: LSUMZAPEYRKDQY-YLWHDKFOSA-N
• XLogP: 4.29
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.29
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-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?

The IUPAC name of [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (CID 122420660) is [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

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

The canonical SMILES for [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is O=C(O)Oc1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1OC[C@H]1C[C@@H]21.

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

The InChIKey is LSUMZAPEYRKDQY-YLWHDKFOSA-N. The full InChI is InChI=1S/C24H25FN2O6S/c25-17-5-8-21(15(12-17)4-3-11-27-9-1-2-10-27)34(30,31)26-20-7-6-18-19-13-16(19)14-32-22(18)23(20)33-24(28)29/h3-8,12,16,19,26H,1-2,9-11,13-14H2,(H,28,29)/b4-3-/t16-,19-/m1/s1.

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

[(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate has a molecular weight of 488.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 122420660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).