6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate

C26H37N2O6S- — CID 21094489

IUPAC6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCc1ccc(S(=O)(=O)OCc2noc(C(CCCC3(C(C)(C)C)CCCCC3)CC(=O)[O-])n2)cc1
InChIInChI=1S/C26H38N2O6S/c1-19-10-12-21(13-11-19)35(31,32)33-18-22-27-24(34-28-22)20(17-23(29)30)9-8-16-26(25(2,3)4)14-6-5-7-15-26/h10-13,20H,5-9,14-18H2,1-4H3,(H,29,30)/p-1
InChIKeyUMINLFMOUHHKBT-UHFFFAOYSA-M
MW505.66 g/mol
LogP4.67
Rot. Bonds11

About 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate

6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 21094489) has the molecular formula C26H37N2O6S- and a molecular weight of 505.66 g/mol. Its IUPAC name is 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Name6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID21094489
Molecular FormulaC26H37N2O6S-
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCc1ccc(S(=O)(=O)OCc2noc(C(CCCC3(C(C)(C)C)CCCCC3)CC(=O)[O-])n2)cc1
InChIInChI=1S/C26H38N2O6S/c1-19-10-12-21(13-11-19)35(31,32)33-18-22-27-24(34-28-22)20(17-23(29)30)9-8-16-26(25(2,3)4)14-6-5-7-15-26/h10-13,20H,5-9,14-18H2,1-4H3,(H,29,30)/p-1
InChIKeyUMINLFMOUHHKBT-UHFFFAOYSA-M
XLogP4.67
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate with MolForge

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Related Compounds

6-(1-tert-butylcyclohexyl)-3-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 21094527
[5-(1-cyclohexyl-6-oxoheptan-4-yl)-1,2,4-oxadiazol-3-yl]methyl 4-methylbenzenesulfonate
CID 21305052
6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21094487
6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 21094461
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69430437
[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
CID 163575482
[3-(2-hydroxybut-3-yn-2-yl)-1,2-oxazol-5-yl]methyl 4-methylbenzenesulfonate
CID 86669584
6-cyclohexyl-3-[3-[(2-ethoxy-2-oxoethoxy)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 22480784
(3R)-6-cyclohexyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)hexanoic acid
CID 59074822
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10021322
6-cyclohexyl-3-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 22733095

Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 21094489) is 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate is Cc1ccc(S(=O)(=O)OCc2noc(C(CCCC3(C(C)(C)C)CCCCC3)CC(=O)[O-])n2)cc1.
What is the InChIKey of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is UMINLFMOUHHKBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N2O6S/c1-19-10-12-21(13-11-19)35(31,32)33-18-22-27-24(34-28-22)20(17-23(29)30)9-8-16-26(25(2,3)4)14-6-5-7-15-26/h10-13,20H,5-9,14-18H2,1-4H3,(H,29,30)/p-1.
What are the key properties of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate?
6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 505.66 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 21094489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).