2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C20H31N3O3S — CID 66817688

IUPAC2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)C=CC1CCCC1)CC2
InChIInChI=1S/C20H31N3O3S/c24-19-20(22-18(21-19)17-8-2-1-3-9-17)11-13-23(14-12-20)27(25,26)15-10-16-6-4-5-7-16/h10,15-17H,1-9,11-14H2,(H,21,22,24)
InChIKeyIHHOKMMIYKTXTL-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.96
Rot. Bonds4

About 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817688) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817688
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)C=CC1CCCC1)CC2
InChIInChI=1S/C20H31N3O3S/c24-19-20(22-18(21-19)17-8-2-1-3-9-17)11-13-23(14-12-20)27(25,26)15-10-16-6-4-5-7-16/h10,15-17H,1-9,11-14H2,(H,21,22,24)
InChIKeyIHHOKMMIYKTXTL-UHFFFAOYSA-N
XLogP2.96
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817688) is 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)C=CC1CCCC1)CC2.
What is the InChIKey of 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is IHHOKMMIYKTXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c24-19-20(22-18(21-19)17-8-2-1-3-9-17)11-13-23(14-12-20)27(25,26)15-10-16-6-4-5-7-16/h10,15-17H,1-9,11-14H2,(H,21,22,24).
What are the key properties of 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 393.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-(2-cyclopentylethenylsulfonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).