1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane

C20H36N2O4S2 — CID 22737675

IUPAC1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane
SMILESCCCCCCCC1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H36N2O4S2/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)28(25,26)20(22-21)27(23,24)18-11-8-6-9-12-18/h17-19H,2-16H2,1H3
InChIKeyVZOFTYSDJNLGBH-UHFFFAOYSA-N
MW432.65 g/mol
LogP4.65
Rot. Bonds8

About 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane

1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane (PubChem CID 22737675) has the molecular formula C20H36N2O4S2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane.

Molecular Properties

Compound Name1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane
PubChem CID22737675
Molecular FormulaC20H36N2O4S2
Molecular Weight432.65 g/mol
Exact Mass432.21
IUPAC Name1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane
SMILESCCCCCCCC1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H36N2O4S2/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)28(25,26)20(22-21)27(23,24)18-11-8-6-9-12-18/h17-19H,2-16H2,1H3
InChIKeyVZOFTYSDJNLGBH-UHFFFAOYSA-N
XLogP4.65
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane?
The IUPAC name of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane (CID 22737675) is 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane.
What is the SMILES notation for 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane?
The canonical SMILES for 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane is CCCCCCCC1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C2CCCCC2)CC1.
What is the InChIKey of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane?
The InChIKey is VZOFTYSDJNLGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4S2/c1-2-3-4-5-7-10-17-13-15-19(16-14-17)28(25,26)20(22-21)27(23,24)18-11-8-6-9-12-18/h17-19H,2-16H2,1H3.
What are the key properties of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane?
1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane has a molecular weight of 432.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane is sourced from PubChem (CID 22737675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).