8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C24H36N4O3S — CID 66818016

IUPAC8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC=CCCCCC1=NC2(CCN(S(=O)(=O)CCc3c(C)cc(NC)cc3C)CC2)C(=O)N1
InChIInChI=1S/C24H36N4O3S/c1-5-6-7-8-9-22-26-23(29)24(27-22)11-13-28(14-12-24)32(30,31)15-10-21-18(2)16-20(25-4)17-19(21)3/h5,16-17,25H,1,6-15H2,2-4H3,(H,26,27,29)
InChIKeyFLDMDXOCOVMOCR-UHFFFAOYSA-N
MW460.64 g/mol
LogP3.33
Rot. Bonds10

About 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818016) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66818016
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC=CCCCCC1=NC2(CCN(S(=O)(=O)CCc3c(C)cc(NC)cc3C)CC2)C(=O)N1
InChIInChI=1S/C24H36N4O3S/c1-5-6-7-8-9-22-26-23(29)24(27-22)11-13-28(14-12-24)32(30,31)15-10-21-18(2)16-20(25-4)17-19(21)3/h5,16-17,25H,1,6-15H2,2-4H3,(H,26,27,29)
InChIKeyFLDMDXOCOVMOCR-UHFFFAOYSA-N
XLogP3.33
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 158520421
2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70934085
10-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]decanamide
CID 66817981
1-[4-[2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
CID 66817472
12-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]dodecanoic acid
CID 66817476
8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123652707
8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 87166450
1-[4-[2-[[2-(9,9-difluorononyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
CID 66817405
8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[8-(3-methyloxetan-3-yl)octyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818171
1-[4-[2-[[2-(6-ethoxyhexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
CID 66817475
tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate
CID 66816200
1-[3,5-dimethyl-4-[2-[[4-oxo-2-(5-propoxypentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
CID 66817302

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818016) is 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is C=CCCCCC1=NC2(CCN(S(=O)(=O)CCc3c(C)cc(NC)cc3C)CC2)C(=O)N1.
What is the InChIKey of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is FLDMDXOCOVMOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-5-6-7-8-9-22-26-23(29)24(27-22)11-13-28(14-12-24)32(30,31)15-10-21-18(2)16-20(25-4)17-19(21)3/h5,16-17,25H,1,6-15H2,2-4H3,(H,26,27,29).
What are the key properties of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 460.64 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).