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

C17H26N2O7S — CID 55961398

IUPACmethyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCCOC(C)C(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1
InChIInChI=1S/C17H26N2O7S/c1-6-25-13(4)16(20)18-7-9-19(10-8-18)27(22,23)15-12(3)26-11(2)14(15)17(21)24-5/h13H,6-10H2,1-5H3
InChIKeyZNYOKMANIMMZFH-UHFFFAOYSA-N
MW402.47 g/mol
LogP0.94
Rot. Bonds6

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

methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (PubChem CID 55961398) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
PubChem CID55961398
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Namemethyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCCOC(C)C(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1
InChIInChI=1S/C17H26N2O7S/c1-6-25-13(4)16(20)18-7-9-19(10-8-18)27(22,23)15-12(3)26-11(2)14(15)17(21)24-5/h13H,6-10H2,1-5H3
InChIKeyZNYOKMANIMMZFH-UHFFFAOYSA-N
XLogP0.94
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
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 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076397
methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076361
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083
methyl 4-(butan-2-ylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
CID 64591193
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (CID 55961398) is methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is CCOC(C)C(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1.
What is the InChIKey of methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The InChIKey is ZNYOKMANIMMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7S/c1-6-25-13(4)16(20)18-7-9-19(10-8-18)27(22,23)15-12(3)26-11(2)14(15)17(21)24-5/h13H,6-10H2,1-5H3.
What are the key properties of methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 55961398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).