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

C18H24FN3O4S — CID 27621910

IUPAC8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H24FN3O4S/c1-2-3-12-27(25,26)21-10-8-18(9-11-21)16(23)22(17(24)20-18)13-14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24)
InChIKeyVJQIZJPYHLKIEL-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.84
Rot. Bonds6

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

8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 27621910) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID27621910
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H24FN3O4S/c1-2-3-12-27(25,26)21-10-8-18(9-11-21)16(23)22(17(24)20-18)13-14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24)
InChIKeyVJQIZJPYHLKIEL-UHFFFAOYSA-N
XLogP1.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.84
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 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 27621910) is 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VJQIZJPYHLKIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-2-3-12-27(25,26)21-10-8-18(9-11-21)16(23)22(17(24)20-18)13-14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24).
What are the key properties of 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 397.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 27621910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).