ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate

C24H31N3O5S — CID 89113381

IUPACethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C24H31N3O5S/c1-2-32-22(28)20-11-7-6-8-18(20)12-17-33(30,31)27-15-13-24(14-16-27)23(29)25-21(26-24)19-9-4-3-5-10-19/h6-8,11-12,17,19H,2-5,9-10,13-16H2,1H3,(H,25,26,29)/b17-12+
InChIKeyBHKUFIAUIGDXDT-SFQUDFHCSA-N
MW473.60 g/mol
LogP3.11
Rot. Bonds6

About ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate

ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate (PubChem CID 89113381) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate
PubChem CID89113381
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C24H31N3O5S/c1-2-32-22(28)20-11-7-6-8-18(20)12-17-33(30,31)27-15-13-24(14-16-27)23(29)25-21(26-24)19-9-4-3-5-10-19/h6-8,11-12,17,19H,2-5,9-10,13-16H2,1H3,(H,25,26,29)/b17-12+
InChIKeyBHKUFIAUIGDXDT-SFQUDFHCSA-N
XLogP3.11
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate?
The IUPAC name of ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate (CID 89113381) is ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate.
What is the SMILES notation for ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate?
The canonical SMILES for ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate is CCOC(=O)c1ccccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate?
The InChIKey is BHKUFIAUIGDXDT-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-32-22(28)20-11-7-6-8-18(20)12-17-33(30,31)27-15-13-24(14-16-27)23(29)25-21(26-24)19-9-4-3-5-10-19/h6-8,11-12,17,19H,2-5,9-10,13-16H2,1H3,(H,25,26,29)/b17-12+.
What are the key properties of ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate?
ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate has a molecular weight of 473.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]benzoate is sourced from PubChem (CID 89113381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).