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

C29H38N4O3S — CID 123652707

IUPAC8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(CCCCCc2ccccc2)NC3=O)c(C)c1
InChIInChI=1S/C29H38N4O3S/c1-22-20-25(30-3)21-23(2)26(22)14-19-37(35,36)33-17-15-29(16-18-33)28(34)31-27(32-29)13-9-5-8-12-24-10-6-4-7-11-24/h4,6-7,10-11,14,19-21,30H,5,8-9,12-13,15-18H2,1-3H3,(H,31,32,34)
InChIKeyOIVOECQTYZICCD-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.81
Rot. Bonds10

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

8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123652707) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123652707
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(CCCCCc2ccccc2)NC3=O)c(C)c1
InChIInChI=1S/C29H38N4O3S/c1-22-20-25(30-3)21-23(2)26(22)14-19-37(35,36)33-17-15-29(16-18-33)28(34)31-27(32-29)13-9-5-8-12-24-10-6-4-7-11-24/h4,6-7,10-11,14,19-21,30H,5,8-9,12-13,15-18H2,1-3H3,(H,31,32,34)
InChIKeyOIVOECQTYZICCD-UHFFFAOYSA-N
XLogP4.81
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
CID 66816914
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
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
8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113842
1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
CID 66818354
1-[4-[2-[[2-(7-methoxyheptyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
CID 66818160
1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(9-oxononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[4-[(E)-2-[[2-(9-hydroxynonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
CID 162091294
N-(2,3-dihydroxypropyl)-N-[3,5-dimethyl-4-[2-[[4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
CID 66816060
1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(4,4,4-trifluorobutyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
CID 66817900
3-[4-[(E)-2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 66817931
N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide
CID 66816017
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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 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) is 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-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]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1cc(C)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(CCCCCc2ccccc2)NC3=O)c(C)c1.
What is the InChIKey of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OIVOECQTYZICCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-22-20-25(30-3)21-23(2)26(22)14-19-37(35,36)33-17-15-29(16-18-33)28(34)31-27(32-29)13-9-5-8-12-24-10-6-4-7-11-24/h4,6-7,10-11,14,19-21,30H,5,8-9,12-13,15-18H2,1-3H3,(H,31,32,34).
What are the key properties of 8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 522.72 g/mol, XLogP of 4.81, 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]ethenylsulfonyl]-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123652707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).