methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate

C20H30N2O6S — CID 55692045

IUPACmethyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C20H30N2O6S/c1-14-18(20(24)27-3)19(15(2)28-14)29(25,26)22-11-9-21(10-12-22)17(23)13-16-7-5-4-6-8-16/h16H,4-13H2,1-3H3
InChIKeyYHOLCNAPJNRQEN-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate

methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (PubChem CID 55692045) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
PubChem CID55692045
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Namemethyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C20H30N2O6S/c1-14-18(20(24)27-3)19(15(2)28-14)29(25,26)22-11-9-21(10-12-22)17(23)13-16-7-5-4-6-8-16/h16H,4-13H2,1-3H3
InChIKeyYHOLCNAPJNRQEN-UHFFFAOYSA-N
XLogP2.49
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901
methyl 2,5-dimethyl-4-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076403
methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691812
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083
methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076361
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 120876944
N-cyclopentyl-4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]acetyl]piperazine-1-carboxamide
CID 53118822
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 53118801

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (CID 55692045) is methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The InChIKey is YHOLCNAPJNRQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-14-18(20(24)27-3)19(15(2)28-14)29(25,26)22-11-9-21(10-12-22)17(23)13-16-7-5-4-6-8-16/h16H,4-13H2,1-3H3.
What are the key properties of methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 55692045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).