2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

C19H18BrF2N3O5S — CID 70924576

About 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 70924576) has the molecular formula C19H18BrF2N3O5S and a molecular weight of 518.34 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
• PubChem CID: 70924576
• Molecular Formula: C19H18BrF2N3O5S
• Molecular Weight: 518.34 g/mol
• Exact Mass: 517.01
• IUPAC Name: 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)C1COC(Oc2cccc(Br)c2)=N1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C19H18BrF2N3O5S/c1-10(11-6-14(21)17(15(22)7-11)25-31(2,27)28)23-18(26)16-9-29-19(24-16)30-13-5-3-4-12(20)8-13/h3-8,10,16,25H,9H2,1-2H3,(H,23,26)/t10-,16?/m1/s1
• InChIKey: ZULIKRMPBOLMAM-HQNRFAHOSA-N
• XLogP: 3.11
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.34
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 70924576) is 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is C[C@@H](NC(=O)C1COC(Oc2cccc(Br)c2)=N1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

The InChIKey is ZULIKRMPBOLMAM-HQNRFAHOSA-N. The full InChI is InChI=1S/C19H18BrF2N3O5S/c1-10(11-6-14(21)17(15(22)7-11)25-31(2,27)28)23-18(26)16-9-29-19(24-16)30-13-5-3-4-12(20)8-13/h3-8,10,16,25H,9H2,1-2H3,(H,23,26)/t10-,16?/m1/s1.

What are the key properties of 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?

2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 518.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenoxy)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70924576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).