1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione

C21H27FN2O6S — CID 146741581

IUPAC1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione
SMILESC[C@@H](CS(=O)(=O)CCCCCN1C(=O)NC(=O)C1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H27FN2O6S/c1-14(16-7-8-17(22)18(11-16)30-12-15-5-6-15)13-31(28,29)10-4-2-3-9-24-20(26)19(25)23-21(24)27/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,23,25,27)/t14-/m0/s1
InChIKeyRKXRHKWUZPKUEY-AWEZNQCLSA-N
MW454.52 g/mol
LogP2.38
Rot. Bonds12

About 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione

1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione (PubChem CID 146741581) has the molecular formula C21H27FN2O6S and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione
PubChem CID146741581
Molecular FormulaC21H27FN2O6S
Molecular Weight454.52 g/mol
Exact Mass454.16
IUPAC Name1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione
SMILESC[C@@H](CS(=O)(=O)CCCCCN1C(=O)NC(=O)C1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H27FN2O6S/c1-14(16-7-8-17(22)18(11-16)30-12-15-5-6-15)13-31(28,29)10-4-2-3-9-24-20(26)19(25)23-21(24)27/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,23,25,27)/t14-/m0/s1
InChIKeyRKXRHKWUZPKUEY-AWEZNQCLSA-N
XLogP2.38
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione (CID 146741581) is 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione is C[C@@H](CS(=O)(=O)CCCCCN1C(=O)NC(=O)C1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione?
The InChIKey is RKXRHKWUZPKUEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27FN2O6S/c1-14(16-7-8-17(22)18(11-16)30-12-15-5-6-15)13-31(28,29)10-4-2-3-9-24-20(26)19(25)23-21(24)27/h7-8,11,14-15H,2-6,9-10,12-13H2,1H3,(H,23,25,27)/t14-/m0/s1.
What are the key properties of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione?
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione has a molecular weight of 454.52 g/mol, XLogP of 2.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 146741581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).