2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H30IN7O3S — CID 110034164

About 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034164) has the molecular formula C19H30IN7O3S and a molecular weight of 563.47 g/mol. Its IUPAC name is 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034164
• Molecular Formula: C19H30IN7O3S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 563.12
• IUPAC Name: 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCc1nn(C)cc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C19H29N7O3S.HI/c1-5-17-15(13-26(4)24-17)11-22-19(23-12-18(27)25(2)3)21-10-14-6-8-16(9-7-14)30(20,28)29;/h6-9,13H,5,10-12H2,1-4H3,(H2,20,28,29)(H2,21,22,23);1H
• InChIKey: DLCFDJPXQTWSKO-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 134.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034164) is 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCc1nn(C)cc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is DLCFDJPXQTWSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3S.HI/c1-5-17-15(13-26(4)24-17)11-22-19(23-12-18(27)25(2)3)21-10-14-6-8-16(9-7-14)30(20,28)29;/h6-9,13H,5,10-12H2,1-4H3,(H2,20,28,29)(H2,21,22,23);1H.

What are the key properties of 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 563.47 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).