6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate

C24H34N2O6S — CID 89442803

IUPAC6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC2(CC3CCCCC3)C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C24H34N2O6S/c1-18-11-13-20(14-12-18)33(30,31)32-16-8-3-2-7-15-24(17-19-9-5-4-6-10-19)21(27)25-23(29)26-22(24)28/h11-14,19H,2-10,15-17H2,1H3,(H2,25,26,27,28,29)
InChIKeyQJOYBONTEWUITA-UHFFFAOYSA-N
MW478.61 g/mol
LogP3.97
Rot. Bonds11

About 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate

6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate (PubChem CID 89442803) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate
PubChem CID89442803
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC2(CC3CCCCC3)C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C24H34N2O6S/c1-18-11-13-20(14-12-18)33(30,31)32-16-8-3-2-7-15-24(17-19-9-5-4-6-10-19)21(27)25-23(29)26-22(24)28/h11-14,19H,2-10,15-17H2,1H3,(H2,25,26,27,28,29)
InChIKeyQJOYBONTEWUITA-UHFFFAOYSA-N
XLogP3.97
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
[(E)-6-dicyclohexylboranylhex-5-enyl] 4-methylbenzenesulfonate
CID 101475236
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675

Frequently Asked Questions

What is the IUPAC name of 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate (CID 89442803) is 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC2(CC3CCCCC3)C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate?
The InChIKey is QJOYBONTEWUITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6S/c1-18-11-13-20(14-12-18)33(30,31)32-16-8-3-2-7-15-24(17-19-9-5-4-6-10-19)21(27)25-23(29)26-22(24)28/h11-14,19H,2-10,15-17H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate?
6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate has a molecular weight of 478.61 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(cyclohexylmethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89442803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).