3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H22FN3O4S — CID 42109555

IUPAC3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C17H22FN3O4S/c1-2-11-26(24,25)20-9-7-17(8-10-20)15(22)21(16(23)19-17)12-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23)
InChIKeyVOFYXDYIAYXXJN-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.45
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109555) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109555
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C17H22FN3O4S/c1-2-11-26(24,25)20-9-7-17(8-10-20)15(22)21(16(23)19-17)12-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23)
InChIKeyVOFYXDYIAYXXJN-UHFFFAOYSA-N
XLogP1.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109555) is 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VOFYXDYIAYXXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-2-11-26(24,25)20-9-7-17(8-10-20)15(22)21(16(23)19-17)12-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23).
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-propylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).