methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

C20H22N6O6S — CID 55962156

IUPACmethyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2-n2cnnn2)CC1
InChIInChI=1S/C20H22N6O6S/c1-13-17(20(28)31-3)18(14(2)32-13)33(29,30)25-10-8-24(9-11-25)19(27)15-6-4-5-7-16(15)26-12-21-22-23-26/h4-7,12H,8-11H2,1-3H3
InChIKeyFCQMATFCNBIGFT-UHFFFAOYSA-N
MW474.50 g/mol
LogP0.81
Rot. Bonds5

About methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (PubChem CID 55962156) has the molecular formula C20H22N6O6S and a molecular weight of 474.50 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
PubChem CID55962156
Molecular FormulaC20H22N6O6S
Molecular Weight474.50 g/mol
Exact Mass474.13
IUPAC Namemethyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2-n2cnnn2)CC1
InChIInChI=1S/C20H22N6O6S/c1-13-17(20(28)31-3)18(14(2)32-13)33(29,30)25-10-8-24(9-11-25)19(27)15-6-4-5-7-16(15)26-12-21-22-23-26/h4-7,12H,8-11H2,1-3H3
InChIKeyFCQMATFCNBIGFT-UHFFFAOYSA-N
XLogP0.81
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691812
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
methyl 4-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691926
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
ethyl 2-(4-chlorophenyl)-2-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]acetate
CID 24668308
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
methyl 2,5-dimethyl-4-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076403
methyl 5-[[2-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 7399392
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934975
methyl 4-[[5-bromo-2-(piperidine-1-carbonyl)phenyl]sulfamoyl]-2,5-dimethylfuran-3-carboxylate
CID 25033380

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (CID 55962156) is methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2-n2cnnn2)CC1.
What is the InChIKey of methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The InChIKey is FCQMATFCNBIGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S/c1-13-17(20(28)31-3)18(14(2)32-13)33(29,30)25-10-8-24(9-11-25)19(27)15-6-4-5-7-16(15)26-12-21-22-23-26/h4-7,12H,8-11H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate has a molecular weight of 474.50 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is sourced from PubChem (CID 55962156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).