4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile

C19H17IN4O4S — CID 70671966

About 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile

4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile (PubChem CID 70671966) has the molecular formula C19H17IN4O4S and a molecular weight of 524.34 g/mol. Its IUPAC name is 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile.

Molecular Properties

• Compound Name: 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile
• PubChem CID: 70671966
• Molecular Formula: C19H17IN4O4S
• Molecular Weight: 524.34 g/mol
• Exact Mass: 524.00
• IUPAC Name: 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile
• SMILES: C[C@H](O)C(Nc1ccc(C#N)c(I)c1)c1nnc(-c2ccc(S(C)(=O)=O)cc2)o1
• InChI: InChI=1S/C19H17IN4O4S/c1-11(25)17(22-14-6-3-13(10-21)16(20)9-14)19-24-23-18(28-19)12-4-7-15(8-5-12)29(2,26)27/h3-9,11,17,22,25H,1-2H3/t11-,17?/m0/s1
• InChIKey: TXALGHVBGUWHJZ-PIJUOJQZSA-N
• XLogP: 3.15
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.34
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile?

The IUPAC name of 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile (CID 70671966) is 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile.

What is the SMILES notation for 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile?

The canonical SMILES for 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile is C[C@H](O)C(Nc1ccc(C#N)c(I)c1)c1nnc(-c2ccc(S(C)(=O)=O)cc2)o1.

What is the InChIKey of 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile?

The InChIKey is TXALGHVBGUWHJZ-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H17IN4O4S/c1-11(25)17(22-14-6-3-13(10-21)16(20)9-14)19-24-23-18(28-19)12-4-7-15(8-5-12)29(2,26)27/h3-9,11,17,22,25H,1-2H3/t11-,17?/m0/s1.

What are the key properties of 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile?

4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile has a molecular weight of 524.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-hydroxy-1-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodobenzonitrile is sourced from PubChem (CID 70671966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).