[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate

C26H37Cl2N3O4S — CID 83272545

About [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate

[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 83272545) has the molecular formula C26H37Cl2N3O4S and a molecular weight of 558.57 g/mol. Its IUPAC name is [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
• PubChem CID: 83272545
• Molecular Formula: C26H37Cl2N3O4S
• Molecular Weight: 558.57 g/mol
• Exact Mass: 557.19
• IUPAC Name: [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
• SMILES: CCN(CC)c1ccc(CN(CC(C)C)C(=O)NC(C)(C)C)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C26H37Cl2N3O4S/c1-8-30(9-2)20-11-10-19(17-31(16-18(3)4)25(32)29-26(5,6)7)24(14-20)35-36(33,34)21-12-13-22(27)23(28)15-21/h10-15,18H,8-9,16-17H2,1-7H3,(H,29,32)
• InChIKey: NWGINDQPXANYRV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?

The IUPAC name of [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (CID 83272545) is [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.

What is the SMILES notation for [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?

The canonical SMILES for [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is CCN(CC)c1ccc(CN(CC(C)C)C(=O)NC(C)(C)C)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?

The InChIKey is NWGINDQPXANYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N3O4S/c1-8-30(9-2)20-11-10-19(17-31(16-18(3)4)25(32)29-26(5,6)7)24(14-20)35-36(33,34)21-12-13-22(27)23(28)15-21/h10-15,18H,8-9,16-17H2,1-7H3,(H,29,32).

What are the key properties of [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?

[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 558.57 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 83272545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).