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

C22H31N3O3S — CID 66815925

IUPAC2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1ccccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C22H31N3O3S/c1-17-7-5-6-8-18(17)11-16-29(27,28)25-14-12-22(13-15-25)21(26)23-20(24-22)19-9-3-2-4-10-19/h5-8,19H,2-4,9-16H2,1H3,(H,23,24,26)
InChIKeyKPPXYLLOKFAUKQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.81
Rot. Bonds5

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

2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815925) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815925
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1ccccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIInChI=1S/C22H31N3O3S/c1-17-7-5-6-8-18(17)11-16-29(27,28)25-14-12-22(13-15-25)21(26)23-20(24-22)19-9-3-2-4-10-19/h5-8,19H,2-4,9-16H2,1H3,(H,23,24,26)
InChIKeyKPPXYLLOKFAUKQ-UHFFFAOYSA-N
XLogP2.81
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.81
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-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815925) is 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1ccccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.
What is the InChIKey of 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is KPPXYLLOKFAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17-7-5-6-8-18(17)11-16-29(27,28)25-14-12-22(13-15-25)21(26)23-20(24-22)19-9-3-2-4-10-19/h5-8,19H,2-4,9-16H2,1H3,(H,23,24,26).
What are the key properties of 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 417.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[2-(2-methylphenyl)ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).