N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C19H34IN5O3S — CID 111383857

About N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111383857) has the molecular formula C19H34IN5O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111383857
• Molecular Formula: C19H34IN5O3S
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.14
• IUPAC Name: N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1CS(=O)(=O)NC(C)C.I
• InChI: InChI=1S/C19H33N5O3S.HI/c1-14(2)24-28(26,27)13-16-10-8-7-9-15(16)11-21-18(20-6)22-12-17(25)23-19(3,4)5;/h7-10,14,24H,11-13H2,1-6H3,(H,23,25)(H2,20,21,22);1H
• InChIKey: WAKJTVHPQMXKEM-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 111.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111383857) is N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1CS(=O)(=O)NC(C)C.I.

What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is WAKJTVHPQMXKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S.HI/c1-14(2)24-28(26,27)13-16-10-8-7-9-15(16)11-21-18(20-6)22-12-17(25)23-19(3,4)5;/h7-10,14,24H,11-13H2,1-6H3,(H,23,25)(H2,20,21,22);1H.

What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).