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

C27H31ClFN3O6S — CID 166008166

About 2-[4-(3-chloro-4-fluorophenoxy)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (PubChem CID 166008166) has the molecular formula C27H31ClFN3O6S and a molecular weight of 580.08 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenoxy)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
• PubChem CID: 166008166
• Molecular Formula: C27H31ClFN3O6S
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.16
• IUPAC Name: 2-[4-(3-chloro-4-fluorophenoxy)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
• SMILES: CO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(Oc4ccc(F)c(Cl)c4)cc3C(C)C)nn2C1
• InChI: InChI=1S/C27H31ClFN3O6S/c1-15(2)20-8-18(38-17-6-7-24(29)23(28)10-17)9-21(16(3)4)22(20)11-25(33)31-39(34,35)26-12-27-32(30-26)13-19(36-5)14-37-27/h6-10,12,15-16,19H,11,13-14H2,1-5H3,(H,31,33)/t19-/m1/s1
• InChIKey: YUDSWVYDPXCHMC-LJQANCHMSA-N
• XLogP: 5.17
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	5.17
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)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (CID 166008166) is 2-[4-(3-chloro-4-fluorophenoxy)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is CO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C(C)C)cc(Oc4ccc(F)c(Cl)c4)cc3C(C)C)nn2C1.

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

The InChIKey is YUDSWVYDPXCHMC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31ClFN3O6S/c1-15(2)20-8-18(38-17-6-7-24(29)23(28)10-17)9-21(16(3)4)22(20)11-25(33)31-39(34,35)26-12-27-32(30-26)13-19(36-5)14-37-27/h6-10,12,15-16,19H,11,13-14H2,1-5H3,(H,31,33)/t19-/m1/s1.

What are the key properties of 2-[4-(3-chloro-4-fluorophenoxy)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide has a molecular weight of 580.08 g/mol, XLogP of 5.17, 9 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)-2,6-di(propan-2-yl)phenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 166008166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).