N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide

C29H31FN6O3S — CID 44556242

About N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide

N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide (PubChem CID 44556242) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide
• PubChem CID: 44556242
• Molecular Formula: C29H31FN6O3S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide
• SMILES: CCCc1cc(Cc2c(CCC)nc(C)n3ncnc23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
• InChI: InChI=1S/C29H31FN6O3S/c1-5-9-21-15-20(16-24-25(10-6-2)33-19(4)36-29(24)31-17-32-36)13-14-22(21)23-11-7-8-12-26(23)40(37,38)35-28-27(30)18(3)39-34-28/h7-8,11-15,17H,5-6,9-10,16H2,1-4H3,(H,34,35)
• InChIKey: TXYFKQUUKMNAKF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 115.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide?

The IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide (CID 44556242) is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide.

What is the SMILES notation for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide?

The canonical SMILES for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide is CCCc1cc(Cc2c(CCC)nc(C)n3ncnc23)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F.

What is the InChIKey of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide?

The InChIKey is TXYFKQUUKMNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-5-9-21-15-20(16-24-25(10-6-2)33-19(4)36-29(24)31-17-32-36)13-14-22(21)23-11-7-8-12-26(23)40(37,38)35-28-27(30)18(3)39-34-28/h7-8,11-15,17H,5-6,9-10,16H2,1-4H3,(H,34,35).

What are the key properties of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide?

N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide has a molecular weight of 562.67 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide is sourced from PubChem (CID 44556242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).