4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide

C26H32N4O4S — CID 66827361

IUPAC4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C)c2C)NC3=O)c(C)c1
InChIInChI=1S/C26H32N4O4S/c1-17-6-5-7-22(19(17)3)23-28-25(32)26(29-23)11-13-30(14-12-26)35(33,34)15-10-20-8-9-21(16-18(20)2)24(31)27-4/h5-9,16H,10-15H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyLNOCSDPGENLKOF-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.25
Rot. Bonds6

About 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide

4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide (PubChem CID 66827361) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide
PubChem CID66827361
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C)c2C)NC3=O)c(C)c1
InChIInChI=1S/C26H32N4O4S/c1-17-6-5-7-22(19(17)3)23-28-25(32)26(29-23)11-13-30(14-12-26)35(33,34)15-10-20-8-9-21(16-18(20)2)24(31)27-4/h5-9,16H,10-15H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyLNOCSDPGENLKOF-UHFFFAOYSA-N
XLogP2.25
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 66816663
N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide
CID 66818189
2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815885
dichloromethane;4-[2-[[2-(2,4-dichlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide;2-(2,4-dichlorophenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;N,N-diethylethanamine;2-[4-(dimethylcarbamoyl)-2-methylphenyl]ethanesulfonyl chloride
CID 157174016
8-[2-[4-[(2R)-2,3-dihydroxypropoxy]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815967
4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide
CID 157206745
3-methyl-4-[2-[(2-nonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]benzoic acid;8-[2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethylsulfonyl]-2-nonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;pyrrolidine
CID 160801577
N-[3-methyl-4-[2-[[4-oxo-2-[4-(2,2,2-trifluoroethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66816411
8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 149339522
8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815869
1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea
CID 87166397
8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817354

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide?
The IUPAC name of 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide (CID 66827361) is 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide is CNC(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C)c2C)NC3=O)c(C)c1.
What is the InChIKey of 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide?
The InChIKey is LNOCSDPGENLKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-17-6-5-7-22(19(17)3)23-28-25(32)26(29-23)11-13-30(14-12-26)35(33,34)15-10-20-8-9-21(16-18(20)2)24(31)27-4/h5-9,16H,10-15H2,1-4H3,(H,27,31)(H,28,29,32).
What are the key properties of 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide?
4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide has a molecular weight of 496.63 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 66827361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).