2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine

C19H16BN5O4S — CID 58413841

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine (PubChem CID 58413841) has the molecular formula C19H16BN5O4S and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine
• PubChem CID: 58413841
• Molecular Formula: C19H16BN5O4S
• Molecular Weight: 421.25 g/mol
• Exact Mass: 421.10
• IUPAC Name: 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine
• SMILES: [C-]#[N+]c1ccc(Nc2cc(N)cnc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)nc1
• InChI: InChI=1S/C19H16BN5O4S/c1-22-15-4-5-18(23-9-15)25-17-7-14(21)8-24-19(17)30(27,28)11-12-2-3-13-10-29-20(26)16(13)6-12/h2-9,26H,10-11,21H2,(H,23,25)
• InChIKey: FEKRTDOWQLRDHL-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 131.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.25
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine?

The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine (CID 58413841) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine.

What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine?

The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine is [C-]#[N+]c1ccc(Nc2cc(N)cnc2S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)nc1.

What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine?

The InChIKey is FEKRTDOWQLRDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BN5O4S/c1-22-15-4-5-18(23-9-15)25-17-7-14(21)8-24-19(17)30(27,28)11-12-2-3-13-10-29-20(26)16(13)6-12/h2-9,26H,10-11,21H2,(H,23,25).

What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine?

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine has a molecular weight of 421.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-N-(5-isocyano-2-pyridinyl)pyridine-3,5-diamine is sourced from PubChem (CID 58413841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).