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

C16H20FN3O4S — CID 42109554

IUPAC8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C16H20FN3O4S/c1-2-25(23,24)19-9-7-16(8-10-19)14(21)20(15(22)18-16)11-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22)
InChIKeyZSQNTWCVPIITTH-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.06
Rot. Bonds4

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

8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109554) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109554
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C16H20FN3O4S/c1-2-25(23,24)19-9-7-16(8-10-19)14(21)20(15(22)18-16)11-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22)
InChIKeyZSQNTWCVPIITTH-UHFFFAOYSA-N
XLogP1.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.06
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-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109554) is 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZSQNTWCVPIITTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c1-2-25(23,24)19-9-7-16(8-10-19)14(21)20(15(22)18-16)11-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22).
What are the key properties of 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 369.42 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-3-[(4-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).