3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene

C19H28N2O4S2 — CID 140726095

IUPAC3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene
SMILESCCC1=C(CC)C(CC)C(=S(=O)=O)C=C1S(=O)(=O)C(=[N+]=[N-])C1CCCCC1
InChIInChI=1S/C19H28N2O4S2/c1-4-14-15(5-2)17(26(22)23)12-18(16(14)6-3)27(24,25)19(21-20)13-10-8-7-9-11-13/h12-13,15H,4-11H2,1-3H3
InChIKeyLJXZPPHNZAMSMM-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.70
Rot. Bonds5

About 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene

3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene (PubChem CID 140726095) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene
PubChem CID140726095
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene
SMILESCCC1=C(CC)C(CC)C(=S(=O)=O)C=C1S(=O)(=O)C(=[N+]=[N-])C1CCCCC1
InChIInChI=1S/C19H28N2O4S2/c1-4-14-15(5-2)17(26(22)23)12-18(16(14)6-3)27(24,25)19(21-20)13-10-8-7-9-11-13/h12-13,15H,4-11H2,1-3H3
InChIKeyLJXZPPHNZAMSMM-UHFFFAOYSA-N
XLogP3.70
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', '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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Related Compounds

1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 140726126
1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene
CID 140726103
4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene
CID 21056284
[diazo(ethylsulfonyl)methyl]sulfonylcyclopentane
CID 151990241
1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
CID 54466068
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
1-cyclopentylethanone;propane
CID 145026358
1-cycloheptylbutan-1-one
CID 54353743
cyclohexyl(triethylsilyl)methanone
CID 15093454
1-(1-cyclohexylethenylsulfinyl)ethenylcyclohexane
CID 54365797
[(Z)-3-[(E)-cyclohexylsulfonyl(diazo)methyl]sulfonylpropylsulfonyl-diazomethyl]sulfonylcyclohexane
CID 58935195
1-cyclopentyl-2-thiophen-2-ylsulfonylethanone
CID 104756093

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene (CID 140726095) is 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene is CCC1=C(CC)C(CC)C(=S(=O)=O)C=C1S(=O)(=O)C(=[N+]=[N-])C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is LJXZPPHNZAMSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-4-14-15(5-2)17(26(22)23)12-18(16(14)6-3)27(24,25)19(21-20)13-10-8-7-9-11-13/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene?
3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 412.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 140726095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).