2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid

C22H25N3O7S — CID 73132504

About 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid

2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid (PubChem CID 73132504) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
• PubChem CID: 73132504
• Molecular Formula: C22H25N3O7S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2
• InChI: InChI=1S/C22H25N3O7S/c26-20(12-32-13-21(27)28)24-9-16-8-17(11-24)19-7-6-18(22(29)25(19)10-16)23-33(30,31)14-15-4-2-1-3-5-15/h1-7,16-17,23H,8-14H2,(H,27,28)
• InChIKey: WFDXSHOFISGVJC-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 135.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid (CID 73132504) is 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2.

What is the InChIKey of 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

The InChIKey is WFDXSHOFISGVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c26-20(12-32-13-21(27)28)24-9-16-8-17(11-24)19-7-6-18(22(29)25(19)10-16)23-33(30,31)14-15-4-2-1-3-5-15/h1-7,16-17,23H,8-14H2,(H,27,28).

What are the key properties of 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid?

2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid has a molecular weight of 475.52 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(benzylsulfonylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 73132504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).