4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione

C46H67BrF2N4O12S2 — CID 159735410

About 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione

4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione (PubChem CID 159735410) has the molecular formula C46H67BrF2N4O12S2 and a molecular weight of 1050.09 g/mol. Its IUPAC name is 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione
• PubChem CID: 159735410
• Molecular Formula: C46H67BrF2N4O12S2
• Molecular Weight: 1050.09 g/mol
• Exact Mass: 1048.33
• IUPAC Name: 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione
• SMILES: BrCC1CCOCC1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(O)c1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CCOCC2)c1
• InChI: InChI=1S/C23H33FN2O6S.C17H23FN2O5S.C6H11BrO/c1-17(16-33(29,30)12-4-2-3-9-26-14-22(27)25-23(26)28)19-5-6-20(24)21(13-19)32-15-18-7-10-31-11-8-18;1-12(13-5-6-14(18)15(21)9-13)11-26(24,25)8-4-2-3-7-20-10-16(22)19-17(20)23;7-5-6-1-3-8-4-2-6/h5-6,13,17-18H,2-4,7-12,14-16H2,1H3,(H,25,27,28);5-6,9,12,21H,2-4,7-8,10-11H2,1H3,(H,19,22,23);6H,1-5H2/t17-;12-;/m00./s1
• InChIKey: NBTUJYVNMPZCCJ-RRYGSMOZSA-N
• XLogP: 6.45
• TPSA: 215.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.09
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione?

The IUPAC name of 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione (CID 159735410) is 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione.

What is the SMILES notation for 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione?

The canonical SMILES for 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione is BrCC1CCOCC1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(O)c1.C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(F)c(OCC2CCOCC2)c1.

What is the InChIKey of 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione?

The InChIKey is NBTUJYVNMPZCCJ-RRYGSMOZSA-N. The full InChI is InChI=1S/C23H33FN2O6S.C17H23FN2O5S.C6H11BrO/c1-17(16-33(29,30)12-4-2-3-9-26-14-22(27)25-23(26)28)19-5-6-20(24)21(13-19)32-15-18-7-10-31-11-8-18;1-12(13-5-6-14(18)15(21)9-13)11-26(24,25)8-4-2-3-7-20-10-16(22)19-17(20)23;7-5-6-1-3-8-4-2-6/h5-6,13,17-18H,2-4,7-12,14-16H2,1H3,(H,25,27,28);5-6,9,12,21H,2-4,7-8,10-11H2,1H3,(H,19,22,23);6H,1-5H2/t17-;12-;/m00./s1.

What are the key properties of 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione?

4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione has a molecular weight of 1050.09 g/mol, XLogP of 6.45, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)oxane;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159735410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).