methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C23H24FNO6S — CID 118965594

About methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 118965594) has the molecular formula C23H24FNO6S and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• PubChem CID: 118965594
• Molecular Formula: C23H24FNO6S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.13
• IUPAC Name: methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• SMILES: COC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2CC(C)(C)C=O)ccc2c1OC[C@@H]1C[C@H]21
• InChI: InChI=1S/C23H24FNO6S/c1-23(2,12-26)10-13-8-15(24)4-7-19(13)32(28,29)25-18-6-5-16-17-9-14(17)11-31-21(16)20(18)22(27)30-3/h4-8,12,14,17,25H,9-11H2,1-3H3/t14-,17-/m0/s1
• InChIKey: YGLSGGAYNSZPPM-YOEHRIQHSA-N
• XLogP: 3.68
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The IUPAC name of methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 118965594) is methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

What is the SMILES notation for methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The canonical SMILES for methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2CC(C)(C)C=O)ccc2c1OC[C@@H]1C[C@H]21.

What is the InChIKey of methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The InChIKey is YGLSGGAYNSZPPM-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H24FNO6S/c1-23(2,12-26)10-13-8-15(24)4-7-19(13)32(28,29)25-18-6-5-16-17-9-14(17)11-31-21(16)20(18)22(27)30-3/h4-8,12,14,17,25H,9-11H2,1-3H3/t14-,17-/m0/s1.

What are the key properties of methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 118965594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).