[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

C26H32F3IN4O5S2 — CID 171543241

IUPAC[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC(F)(F)C2)CSc2ccccc2)c([I-][N+](=O)O)c1)C1(F)CCCCC1
InChIInChI=1S/C26H32F3IN4O5S2/c27-25(12-5-2-6-13-25)24(35)32-41(38,39)21-9-10-23(22(15-21)30-34(36)37)31-19(11-14-33-17-26(28,29)18-33)16-40-20-7-3-1-4-8-20/h1,3-4,7-10,15,19,31H,2,5-6,11-14,16-18H2,(H,32,35)(H,36,37)/t19-/m1/s1
InChIKeyVVADFGJAGWNZDG-LJQANCHMSA-N
MW728.60 g/mol
LogP1.42
Rot. Bonds13

About [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium

[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (PubChem CID 171543241) has the molecular formula C26H32F3IN4O5S2 and a molecular weight of 728.60 g/mol. Its IUPAC name is [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.

Molecular Properties

Compound Name[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
PubChem CID171543241
Molecular FormulaC26H32F3IN4O5S2
Molecular Weight728.60 g/mol
Exact Mass728.08
IUPAC Name[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC(F)(F)C2)CSc2ccccc2)c([I-][N+](=O)O)c1)C1(F)CCCCC1
InChIInChI=1S/C26H32F3IN4O5S2/c27-25(12-5-2-6-13-25)24(35)32-41(38,39)21-9-10-23(22(15-21)30-34(36)37)31-19(11-14-33-17-26(28,29)18-33)16-40-20-7-3-1-4-8-20/h1,3-4,7-10,15,19,31H,2,5-6,11-14,16-18H2,(H,32,35)(H,36,37)/t19-/m1/s1
InChIKeyVVADFGJAGWNZDG-LJQANCHMSA-N
XLogP1.42
TPSA118.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.60
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The IUPAC name of [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium (CID 171543241) is [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium.
What is the SMILES notation for [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The canonical SMILES for [2-[[(2R)-4-(3,3-difluoroazetidin-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](CCN2CC(F)(F)C2)CSc2ccccc2)c([I-][N+](=O)O)c1)C1(F)CCCCC1.
What is the InChIKey of [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
The InChIKey is VVADFGJAGWNZDG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32F3IN4O5S2/c27-25(12-5-2-6-13-25)24(35)32-41(38,39)21-9-10-23(22(15-21)30-34(36)37)31-19(11-14-33-17-26(28,29)18-33)16-40-20-7-3-1-4-8-20/h1,3-4,7-10,15,19,31H,2,5-6,11-14,16-18H2,(H,32,35)(H,36,37)/t19-/m1/s1.
What are the key properties of [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium?
[2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium has a molecular weight of 728.60 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-4-(3,3-difluoroazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-5-[(1-fluorocyclohexanecarbonyl)sulfamoyl]phenyl]iodanuidyl-hydroxy-oxoazanium is sourced from PubChem (CID 171543241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).