8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C19H26FN3O4S — CID 165426746

IUPAC8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3CC(C)C)c1
InChIInChI=1S/C19H26FN3O4S/c1-13(2)12-23-18(25)21(4)17(24)19(23)7-9-22(10-8-19)28(26,27)16-11-14(3)5-6-15(16)20/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyZZLMSPTWDITVAK-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.21
Rot. Bonds4

About 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165426746) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165426746
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Name8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3CC(C)C)c1
InChIInChI=1S/C19H26FN3O4S/c1-13(2)12-23-18(25)21(4)17(24)19(23)7-9-22(10-8-19)28(26,27)16-11-14(3)5-6-15(16)20/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyZZLMSPTWDITVAK-UHFFFAOYSA-N
XLogP2.21
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(2,4-difluorophenyl)acetyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428635
acetic acid;8-(2-fluoro-4-hydroxybenzoyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166600307
2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
CID 129224754
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
3-ethyl-1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-ol
CID 131943679
1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 52588474
4-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 165417513
3-methyl-1-(2-methylpropyl)-8-(3-pyridin-4-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165426641
3-methyl-1-(2-methylpropyl)-8-(4-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165424705
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165426746) is 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3CC(C)C)c1.
What is the InChIKey of 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZZLMSPTWDITVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-13(2)12-23-18(25)21(4)17(24)19(23)7-9-22(10-8-19)28(26,27)16-11-14(3)5-6-15(16)20/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 411.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-5-methylphenyl)sulfonyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).