4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene

C18H26N2O4S2 — CID 21056284

IUPAC4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C1CCCCC1
InChIInChI=1S/C18H26N2O4S2/c1-13-10-11-14(18(2,3)4)12-16(13)26(23,24)17(20-19)25(21,22)15-8-6-5-7-9-15/h10-12,15H,5-9H2,1-4H3
InChIKeyAIKWGYPUWNZXFG-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.40
Rot. Bonds2

About 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene

4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene (PubChem CID 21056284) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene
PubChem CID21056284
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C1CCCCC1
InChIInChI=1S/C18H26N2O4S2/c1-13-10-11-14(18(2,3)4)12-16(13)26(23,24)17(20-19)25(21,22)15-8-6-5-7-9-15/h10-12,15H,5-9H2,1-4H3
InChIKeyAIKWGYPUWNZXFG-UHFFFAOYSA-N
XLogP3.40
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
CID 54466068
[diazo(ethylsulfonyl)methyl]sulfonylcyclopentane
CID 151990241
4-tert-butyl-1-methyl-2-methylsulfonylbenzene
CID 123141469
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
(2S)-1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 2473314
[(Z)-3-[(E)-cyclohexylsulfonyl(diazo)methyl]sulfonylpropylsulfonyl-diazomethyl]sulfonylcyclohexane
CID 58935195
1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
N-(5-tert-butyl-2-methylphenyl)sulfonyloxane-2-carboxamide
CID 154781593
1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-heptylcyclohexane
CID 22737675
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-tert-butyl-2-methylbenzenesulfonamide
CID 86989325

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene (CID 21056284) is 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C1CCCCC1.
What is the InChIKey of 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene?
The InChIKey is AIKWGYPUWNZXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-13-10-11-14(18(2,3)4)12-16(13)26(23,24)17(20-19)25(21,22)15-8-6-5-7-9-15/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene?
4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene has a molecular weight of 398.55 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene is sourced from PubChem (CID 21056284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).