5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide

C16H15BN6O4S — CID 67174157

About 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide

5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide (PubChem CID 67174157) has the molecular formula C16H15BN6O4S and a molecular weight of 398.21 g/mol. Its IUPAC name is 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide
• PubChem CID: 67174157
• Molecular Formula: C16H15BN6O4S
• Molecular Weight: 398.21 g/mol
• Exact Mass: 398.10
• IUPAC Name: 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide
• SMILES: Nc1cnc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(Nc2cnccn2)c1
• InChI: InChI=1S/C16H15BN6O4S/c18-11-5-14(22-15-8-19-3-4-20-15)16(21-7-11)28(25,26)23-12-2-1-10-9-27-17(24)13(10)6-12/h1-8,23-24H,9,18H2,(H,20,22)
• InChIKey: SIJCXHWACXGFSI-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 152.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.21
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide?

The IUPAC name of 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide (CID 67174157) is 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide.

What is the SMILES notation for 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide?

The canonical SMILES for 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide is Nc1cnc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(Nc2cnccn2)c1.

What is the InChIKey of 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide?

The InChIKey is SIJCXHWACXGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN6O4S/c18-11-5-14(22-15-8-19-3-4-20-15)16(21-7-11)28(25,26)23-12-2-1-10-9-27-17(24)13(10)6-12/h1-8,23-24H,9,18H2,(H,20,22).

What are the key properties of 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide?

5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide has a molecular weight of 398.21 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide is sourced from PubChem (CID 67174157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).