8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C24H36N4O3S — CID 66817831

IUPAC8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(N)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C24H36N4O3S/c1-16-4-6-19(7-5-16)22-26-23(29)24(27-22)9-11-28(12-10-24)32(30,31)13-8-21-17(2)14-20(25)15-18(21)3/h14-16,19H,4-13,25H2,1-3H3,(H,26,27,29)
InChIKeyDFNSVCLQVBUQLZ-UHFFFAOYSA-N
MW460.64 g/mol
LogP2.95
Rot. Bonds5

About 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817831) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817831
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(N)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C24H36N4O3S/c1-16-4-6-19(7-5-16)22-26-23(29)24(27-22)9-11-28(12-10-24)32(30,31)13-8-21-17(2)14-20(25)15-18(21)3/h14-16,19H,4-13,25H2,1-3H3,(H,26,27,29)
InChIKeyDFNSVCLQVBUQLZ-UHFFFAOYSA-N
XLogP2.95
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817831) is 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(N)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.
What is the InChIKey of 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is DFNSVCLQVBUQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-16-4-6-19(7-5-16)22-26-23(29)24(27-22)9-11-28(12-10-24)32(30,31)13-8-21-17(2)14-20(25)15-18(21)3/h14-16,19H,4-13,25H2,1-3H3,(H,26,27,29).
What are the key properties of 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 460.64 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-amino-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).