2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide

C16H18Cl2FN3O5S — CID 123871415

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide (PubChem CID 123871415) has the molecular formula C16H18Cl2FN3O5S and a molecular weight of 454.31 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
• PubChem CID: 123871415
• Molecular Formula: C16H18Cl2FN3O5S
• Molecular Weight: 454.31 g/mol
• Exact Mass: 453.03
• IUPAC Name: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
• SMILES: CS(=O)(=O)NCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)on1
• InChI: InChI=1S/C16H18Cl2FN3O5S/c1-28(25,26)20-8-11-6-13(27-22-11)9-2-4-10(5-3-9)14(23)12(7-19)21-16(24)15(17)18/h2-6,12,14-15,20,23H,7-8H2,1H3,(H,21,24)
• InChIKey: YXTRXRUYKXHIFX-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?

The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide (CID 123871415) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide.

What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?

The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)NCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)on1.

What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?

The InChIKey is YXTRXRUYKXHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FN3O5S/c1-28(25,26)20-8-11-6-13(27-22-11)9-2-4-10(5-3-9)14(23)12(7-19)21-16(24)15(17)18/h2-6,12,14-15,20,23H,7-8H2,1H3,(H,21,24).

What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide?

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 454.31 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123871415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).