benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H34N2O9S2 — CID 54382653

About benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54382653) has the molecular formula C34H34N2O9S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54382653
• Molecular Formula: C34H34N2O9S2
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.17
• IUPAC Name: benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)C3S(=O)C2)cc1
• InChI: InChI=1S/C34H34N2O9S2/c1-22-15-17-26(18-16-22)47(41,42)43-20-19-25-21-46(40)31-27(35-33(39)45-34(2,3)4)30(37)36(31)28(25)32(38)44-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20,27,29,31H,21H2,1-4H3,(H,35,39)
• InChIKey: VBAFGVDKNPNSTG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54382653) is benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1ccc(S(=O)(=O)OC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)C3S(=O)C2)cc1.

What is the InChIKey of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VBAFGVDKNPNSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O9S2/c1-22-15-17-26(18-16-22)47(41,42)43-20-19-25-21-46(40)31-27(35-33(39)45-34(2,3)4)30(37)36(31)28(25)32(38)44-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20,27,29,31H,21H2,1-4H3,(H,35,39).

What are the key properties of benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 678.79 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54382653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).