[2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C26H37N3O4S2 — CID 11081900

About [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 11081900) has the molecular formula C26H37N3O4S2 and a molecular weight of 519.73 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
• PubChem CID: 11081900
• Molecular Formula: C26H37N3O4S2
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.22
• IUPAC Name: [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
• SMILES: Cc1ccc(CC(CNC(=S)NCc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C
• InChI: InChI=1S/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34)
• InChIKey: OKJQLECUHBSVHS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 11081900) is [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=S)NCc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C.

What is the InChIKey of [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

The InChIKey is OKJQLECUHBSVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34).

What are the key properties of [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?

[2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 519.73 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,4-dimethylphenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11081900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).