1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione

C17H19F3N2O4S — CID 4844120

IUPAC1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)C(=O)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N2C
InChIInChI=1S/C17H19F3N2O4S/c1-11-6-8-16(9-7-11)14(23)22(15(24)21(16)2)27(25,26)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,6-9H2,1-2H3
InChIKeyIIWQHCUMUOHOKE-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.24
Rot. Bonds2

About 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione

1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 4844120) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID4844120
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)C(=O)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N2C
InChIInChI=1S/C17H19F3N2O4S/c1-11-6-8-16(9-7-11)14(23)22(15(24)21(16)2)27(25,26)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,6-9H2,1-2H3
InChIKeyIIWQHCUMUOHOKE-UHFFFAOYSA-N
XLogP3.24
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.24
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

2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 107070709
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
CID 99827767
methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
CID 87251554
(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 41156767
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71787036

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 4844120) is 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)C(=O)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N2C.
What is the InChIKey of 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is IIWQHCUMUOHOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c1-11-6-8-16(9-7-11)14(23)22(15(24)21(16)2)27(25,26)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione?
1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 404.41 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 4844120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).