benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H23ClF2N2O6S — CID 13364173

About benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13364173) has the molecular formula C25H23ClF2N2O6S and a molecular weight of 552.98 g/mol. Its IUPAC name is benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13364173
• Molecular Formula: C25H23ClF2N2O6S
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.09
• IUPAC Name: benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)COC21
• InChI: InChI=1S/C25H23ClF2N2O6S/c1-34-25(29-18(31)14-37-24(27)28)22(33)30-19(17(12-26)13-35-23(25)30)21(32)36-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,20,23-24H,12-14H2,1H3,(H,29,31)
• InChIKey: PIGCIWSUMLLPNV-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13364173) is benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)COC21.

What is the InChIKey of benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PIGCIWSUMLLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O6S/c1-34-25(29-18(31)14-37-24(27)28)22(33)30-19(17(12-26)13-35-23(25)30)21(32)36-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,20,23-24H,12-14H2,1H3,(H,29,31).

What are the key properties of benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 552.98 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-(chloromethyl)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13364173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).