2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

C24H25ClFN3O6S — CID 170143903

About 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (PubChem CID 170143903) has the molecular formula C24H25ClFN3O6S and a molecular weight of 538.00 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
• PubChem CID: 170143903
• Molecular Formula: C24H25ClFN3O6S
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.11
• IUPAC Name: 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
• SMILES: CCc1cc(Oc2ccc(F)c(Cl)c2)cc(C)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C[C@@H](OC)CO2
• InChI: InChI=1S/C24H25ClFN3O6S/c1-4-15-8-17(35-16-5-6-21(26)20(25)9-16)7-14(2)19(15)10-22(30)28-36(31,32)23-11-24-29(27-23)12-18(33-3)13-34-24/h5-9,11,18H,4,10,12-13H2,1-3H3,(H,28,30)/t18-/m1/s1
• InChIKey: YISFLRAVQGSVEM-GOSISDBHSA-N
• XLogP: 3.79
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (CID 170143903) is 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-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-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?

The canonical SMILES for 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is CCc1cc(Oc2ccc(F)c(Cl)c2)cc(C)c1CC(=O)NS(=O)(=O)c1cc2n(n1)C[C@@H](OC)CO2.

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

The InChIKey is YISFLRAVQGSVEM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25ClFN3O6S/c1-4-15-8-17(35-16-5-6-21(26)20(25)9-16)7-14(2)19(15)10-22(30)28-36(31,32)23-11-24-29(27-23)12-18(33-3)13-34-24/h5-9,11,18H,4,10,12-13H2,1-3H3,(H,28,30)/t18-/m1/s1.

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

2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide has a molecular weight of 538.00 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-4-fluorophenoxy)-2-ethyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 170143903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).