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

C14H16FN3O4S — CID 110713863

IUPAC8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)N1
InChIInChI=1S/C14H16FN3O4S/c15-11-3-1-10(2-4-11)9-23(21,22)18-7-5-14(6-8-18)12(19)16-13(20)17-14/h1-4H,5-9H2,(H2,16,17,19,20)
InChIKeyVBBCKVFSVCYRHJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.33
Rot. Bonds3

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

8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110713863) has the molecular formula C14H16FN3O4S and a molecular weight of 341.36 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110713863
Molecular FormulaC14H16FN3O4S
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)N1
InChIInChI=1S/C14H16FN3O4S/c15-11-3-1-10(2-4-11)9-23(21,22)18-7-5-14(6-8-18)12(19)16-13(20)17-14/h1-4H,5-9H2,(H2,16,17,19,20)
InChIKeyVBBCKVFSVCYRHJ-UHFFFAOYSA-N
XLogP0.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-fluorophenyl)methylsulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 35398957
8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 55246021
8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 107651136
1-[(4-fluorophenyl)methylsulfonyl]-N,4-dimethylpiperidin-4-amine
CID 115304816
7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 83085989
8-(2-chlorophenyl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109545
3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
CID 63149488
2-(4-fluorophenyl)-7-[(4-methylphenyl)methylsulfonyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131641174
3-[(4-fluorophenyl)methylsulfonyl]-1,3-thiazolidine
CID 122332182
8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154775335
8-(1H-pyrazol-5-ylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 102692224
8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 62850382

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110713863) is 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)N1.
What is the InChIKey of 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VBBCKVFSVCYRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4S/c15-11-3-1-10(2-4-11)9-23(21,22)18-7-5-14(6-8-18)12(19)16-13(20)17-14/h1-4H,5-9H2,(H2,16,17,19,20).
What are the key properties of 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 341.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110713863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).