2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

C22H22ClFN3O5PS — CID 138579542

About 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 138579542) has the molecular formula C22H22ClFN3O5PS and a molecular weight of 525.93 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
• PubChem CID: 138579542
• Molecular Formula: C22H22ClFN3O5PS
• Molecular Weight: 525.93 g/mol
• Exact Mass: 525.07
• IUPAC Name: 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
• SMILES: COC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(-c4ccc(Cl)c(F)c4)cc3P)nn2C1
• InChI: InChI=1S/C22H22ClFN3O5PS/c1-12-5-14(13-3-4-17(23)18(24)6-13)7-19(33)16(12)8-20(28)26-34(29,30)21-9-22-27(25-21)10-15(31-2)11-32-22/h3-7,9,15H,8,10-11,33H2,1-2H3,(H,26,28)
• InChIKey: BQQSOCJYFQVXEG-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?

The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 138579542) is 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?

The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is COC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(-c4ccc(Cl)c(F)c4)cc3P)nn2C1.

What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?

The InChIKey is BQQSOCJYFQVXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN3O5PS/c1-12-5-14(13-3-4-17(23)18(24)6-13)7-19(33)16(12)8-20(28)26-34(29,30)21-9-22-27(25-21)10-15(31-2)11-32-22/h3-7,9,15H,8,10-11,33H2,1-2H3,(H,26,28).

What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?

2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 525.93 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3-fluorophenyl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 138579542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).