[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C₂₄H₂₃NO₆S — CID 16518348

About [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 16518348) has the molecular formula C₂₄H₂₃NO₆S and a molecular weight of 453.52 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
• PubChem CID: 16518348
• Molecular Formula: C₂₄H₂₃NO₆S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.12
• IUPAC Name: [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
• SMILES: COc1ccc(S(N)(=O)=O)cc1C(=O)OC(C(=O)c1ccc(C)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C24H23NO6S/c1-15-4-8-17(9-5-15)22(26)23(18-10-6-16(2)7-11-18)31-24(27)20-14-19(32(25,28)29)12-13-21(20)30-3/h4-14,23H,1-3H3,(H2,25,28,29)
• InChIKey: GKNASROEVJXRPL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 112.76 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	453.52
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?

The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 16518348) is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

What is the SMILES notation for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?

The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OC(C(=O)c1ccc(C)cc1)c1ccc(C)cc1.

What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?

The InChIKey is GKNASROEVJXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-15-4-8-17(9-5-15)22(26)23(18-10-6-16(2)7-11-18)31-24(27)20-14-19(32(25,28)29)12-13-21(20)30-3/h4-14,23H,1-3H3,(H2,25,28,29).

What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 453.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16518348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16518348 — identifiers, structure, computed properties (public domain)

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