[2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

C26H34FIN4O5S2 — CID 171543385

About [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

[2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (PubChem CID 171543385) has the molecular formula C26H34FIN4O5S2 and a molecular weight of 692.62 g/mol. Its IUPAC name is [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
• PubChem CID: 171543385
• Molecular Formula: C26H34FIN4O5S2
• Molecular Weight: 692.62 g/mol
• Exact Mass: 692.10
• IUPAC Name: [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCC2)CSc2ccccc2)c([I-][N+](=O)O)c1)C1(F)CCCCC1
• InChI: InChI=1S/C26H34FIN4O5S2/c27-26(13-5-2-6-14-26)25(33)30-39(36,37)22-10-11-24(23(18-22)28-32(34)35)29-20(12-17-31-15-7-16-31)19-38-21-8-3-1-4-9-21/h1,3-4,8-11,18,20,29H,2,5-7,12-17,19H2,(H,30,33)(H,34,35)/t20-/m1/s1
• InChIKey: URXWPALCKSUXHD-HXUWFJFHSA-N
• XLogP: 1.17
• TPSA: 118.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

The IUPAC name of [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (CID 171543385) is [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.

What is the SMILES notation for [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

The canonical SMILES for [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCC2)CSc2ccccc2)c([I-][N+](=O)O)c1)C1(F)CCCCC1.

What is the InChIKey of [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

The InChIKey is URXWPALCKSUXHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34FIN4O5S2/c27-26(13-5-2-6-14-26)25(33)30-39(36,37)22-10-11-24(23(18-22)28-32(34)35)29-20(12-17-31-15-7-16-31)19-38-21-8-3-1-4-9-21/h1,3-4,8-11,18,20,29H,2,5-7,12-17,19H2,(H,30,33)(H,34,35)/t20-/m1/s1.

What are the key properties of [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?

[2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium has a molecular weight of 692.62 g/mol, XLogP of 1.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-4-(azetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is sourced from PubChem (CID 171543385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).