N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide

C21H22F2N8O4S — CID 87784076

About N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide

N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 87784076) has the molecular formula C21H22F2N8O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
• PubChem CID: 87784076
• Molecular Formula: C21H22F2N8O4S
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.15
• IUPAC Name: N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide
• SMILES: CC(C)c1noc(C2CCC(Oc3ncnc4c3nnn4-c3ccc(S(=O)(=O)N(F)F)cc3)CC2)n1
• InChI: InChI=1S/C21H22F2N8O4S/c1-12(2)18-26-20(35-28-18)13-3-7-15(8-4-13)34-21-17-19(24-11-25-21)30(29-27-17)14-5-9-16(10-6-14)36(32,33)31(22)23/h5-6,9-13,15H,3-4,7-8H2,1-2H3
• InChIKey: BBZQPVIGYRVQIV-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 142.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?

The IUPAC name of N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide (CID 87784076) is N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide.

What is the SMILES notation for N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?

The canonical SMILES for N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide is CC(C)c1noc(C2CCC(Oc3ncnc4c3nnn4-c3ccc(S(=O)(=O)N(F)F)cc3)CC2)n1.

What is the InChIKey of N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?

The InChIKey is BBZQPVIGYRVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O4S/c1-12(2)18-26-20(35-28-18)13-3-7-15(8-4-13)34-21-17-19(24-11-25-21)30(29-27-17)14-5-9-16(10-6-14)36(32,33)31(22)23/h5-6,9-13,15H,3-4,7-8H2,1-2H3.

What are the key properties of N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide?

N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 520.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-difluoro-4-[7-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]oxytriazolo[4,5-d]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 87784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).