[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

C21H28FIN4O6S2 — CID 171543201

About [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (PubChem CID 171543201) has the molecular formula C21H28FIN4O6S2 and a molecular weight of 642.51 g/mol. Its IUPAC name is [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
• PubChem CID: 171543201
• Molecular Formula: C21H28FIN4O6S2
• Molecular Weight: 642.51 g/mol
• Exact Mass: 642.05
• IUPAC Name: [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
• SMILES: COCC(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccc(F)cc2)c([I-][N+](=O)O)c1
• InChI: InChI=1S/C21H28FIN4O6S2/c1-26(2)11-10-16(14-34-17-6-4-15(22)5-7-17)24-20-9-8-18(12-19(20)23-27(29)30)35(31,32)25-21(28)13-33-3/h4-9,12,16,24H,10-11,13-14H2,1-3H3,(H,25,28)(H,29,30)/t16-/m1/s1
• InChIKey: RIMPZBJTKACQRY-MRXNPFEDSA-N
• XLogP: -0.86
• TPSA: 128.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.51
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

The IUPAC name of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (CID 171543201) is [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.

What is the SMILES notation for [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

The canonical SMILES for [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is COCC(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccc(F)cc2)c([I-][N+](=O)O)c1.

What is the InChIKey of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

The InChIKey is RIMPZBJTKACQRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28FIN4O6S2/c1-26(2)11-10-16(14-34-17-6-4-15(22)5-7-17)24-20-9-8-18(12-19(20)23-27(29)30)35(31,32)25-21(28)13-33-3/h4-9,12,16,24H,10-11,13-14H2,1-3H3,(H,25,28)(H,29,30)/t16-/m1/s1.

What are the key properties of [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

[2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium has a molecular weight of 642.51 g/mol, XLogP of -0.86, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-5-[(2-methoxyacetyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is sourced from PubChem (CID 171543201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).