2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate

C15H16BFN4O6S — CID 86657244

About 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate

2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate (PubChem CID 86657244) has the molecular formula C15H16BFN4O6S and a molecular weight of 410.19 g/mol. Its IUPAC name is 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate
• PubChem CID: 86657244
• Molecular Formula: C15H16BFN4O6S
• Molecular Weight: 410.19 g/mol
• Exact Mass: 410.09
• IUPAC Name: 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate
• SMILES: Nc1cnc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(NC(=O)OCCF)c1
• InChI: InChI=1S/C15H16BFN4O6S/c17-3-4-26-15(22)20-13-5-10(18)7-19-14(13)28(24,25)21-11-2-1-9-8-27-16(23)12(9)6-11/h1-2,5-7,21,23H,3-4,8,18H2,(H,20,22)
• InChIKey: VWJXBCXYHNVDMR-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 152.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.19
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate?

The IUPAC name of 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate (CID 86657244) is 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate.

What is the SMILES notation for 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate?

The canonical SMILES for 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate is Nc1cnc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(NC(=O)OCCF)c1.

What is the InChIKey of 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate?

The InChIKey is VWJXBCXYHNVDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFN4O6S/c17-3-4-26-15(22)20-13-5-10(18)7-19-14(13)28(24,25)21-11-2-1-9-8-27-16(23)12(9)6-11/h1-2,5-7,21,23H,3-4,8,18H2,(H,20,22).

What are the key properties of 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate?

2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate has a molecular weight of 410.19 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 86657244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).