2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide

C19H16BF2N3O4S — CID 163739287

About 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide

2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide (PubChem CID 163739287) has the molecular formula C19H16BF2N3O4S and a molecular weight of 431.23 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
• PubChem CID: 163739287
• Molecular Formula: C19H16BF2N3O4S
• Molecular Weight: 431.23 g/mol
• Exact Mass: 431.09
• IUPAC Name: 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
• SMILES: O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccc(F)cc1F
• InChI: InChI=1S/C19H16BF2N3O4S/c21-11-1-2-17(15(22)7-11)30(27,28)25-12-5-10(6-12)14-8-20(26)29-16-9-24-19-13(18(14)16)3-4-23-19/h1-4,7-10,12,25-26H,5-6H2,(H,23,24)
• InChIKey: LGIYLDFHKJHZCK-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.23
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide (CID 163739287) is 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide is O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?

The InChIKey is LGIYLDFHKJHZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BF2N3O4S/c21-11-1-2-17(15(22)7-11)30(27,28)25-12-5-10(6-12)14-8-20(26)29-16-9-24-19-13(18(14)16)3-4-23-19/h1-4,7-10,12,25-26H,5-6H2,(H,23,24).

What are the key properties of 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide?

2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide has a molecular weight of 431.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 163739287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).