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

C27H31ClFN3O5S — CID 166008147

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

2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 166008147) has the molecular formula C27H31ClFN3O5S and a molecular weight of 564.08 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
• PubChem CID: 166008147
• Molecular Formula: C27H31ClFN3O5S
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.17
• IUPAC Name: 2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-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(C)C)cc(-c4ccc(Cl)c(F)c4)cc3C(C)C)nn2C1
• InChI: InChI=1S/C27H31ClFN3O5S/c1-15(2)20-8-18(17-6-7-23(28)24(29)10-17)9-21(16(3)4)22(20)11-25(33)31-38(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)
• InChIKey: GJLZXHZMEWLUAM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 166008147) is 2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-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)-2,6-di(propan-2-yl)phenyl]-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(C)C)cc(-c4ccc(Cl)c(F)c4)cc3C(C)C)nn2C1.

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

The InChIKey is GJLZXHZMEWLUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O5S/c1-15(2)20-8-18(17-6-7-23(28)24(29)10-17)9-21(16(3)4)22(20)11-25(33)31-38(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).

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

2-[4-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 564.08 g/mol, XLogP of 5.04, 8 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)-2,6-di(propan-2-yl)phenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 166008147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).