N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide

C26H36N4O4S — CID 66816154

IUPACN-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
SMILESCCc1cc(NC(C)=O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C26H36N4O4S/c1-4-20-17-23(27-19(3)31)10-9-21(20)11-16-35(33,34)30-14-12-26(13-15-30)25(32)28-24(29-26)22-7-5-18(2)6-8-22/h9-11,16-18,22H,4-8,12-15H2,1-3H3,(H,27,31)(H,28,29,32)
InChIKeyISTYOTAYSDLLIG-UHFFFAOYSA-N
MW500.67 g/mol
LogP3.70
Rot. Bonds6

About N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide

N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide (PubChem CID 66816154) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
PubChem CID66816154
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC NameN-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
SMILESCCc1cc(NC(C)=O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C26H36N4O4S/c1-4-20-17-23(27-19(3)31)10-9-21(20)11-16-35(33,34)30-14-12-26(13-15-30)25(32)28-24(29-26)22-7-5-18(2)6-8-22/h9-11,16-18,22H,4-8,12-15H2,1-3H3,(H,27,31)(H,28,29,32)
InChIKeyISTYOTAYSDLLIG-UHFFFAOYSA-N
XLogP3.70
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(ethoxymethyl)-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide
CID 66817165
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
8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118473322
2-cyclohexyl-8-[(E)-2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815765
N-[4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-propan-2-yloxyphenyl]acetamide
CID 66815858
tert-butyl 4-[3-methyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-3-oxopiperazine-1-carboxylate
CID 66816220
1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione
CID 66815997
8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818363
ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate
CID 89113381
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-cyclohexyl-8-[2-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 77171926
1-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
CID 66817836

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
The IUPAC name of N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide (CID 66816154) is N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
The canonical SMILES for N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide is CCc1cc(NC(C)=O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.
What is the InChIKey of N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
The InChIKey is ISTYOTAYSDLLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-4-20-17-23(27-19(3)31)10-9-21(20)11-16-35(33,34)30-14-12-26(13-15-30)25(32)28-24(29-26)22-7-5-18(2)6-8-22/h9-11,16-18,22H,4-8,12-15H2,1-3H3,(H,27,31)(H,28,29,32).
What are the key properties of N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide?
N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide has a molecular weight of 500.67 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 66816154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).