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

C19H21FN2O6S — CID 55691812

IUPACmethyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H21FN2O6S/c1-12-16(19(24)27-3)17(13(2)28-12)29(25,26)22-10-8-21(9-11-22)18(23)14-6-4-5-7-15(14)20/h4-7H,8-11H2,1-3H3
InChIKeyAMZIJPSMMJPMMC-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.97
Rot. Bonds4

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

methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (PubChem CID 55691812) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
PubChem CID55691812
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Namemethyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H21FN2O6S/c1-12-16(19(24)27-3)17(13(2)28-12)29(25,26)22-10-8-21(9-11-22)18(23)14-6-4-5-7-15(14)20/h4-7H,8-11H2,1-3H3
InChIKeyAMZIJPSMMJPMMC-UHFFFAOYSA-N
XLogP1.97
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,5-dimethyl-4-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55962156
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076397
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-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076361
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372
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 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (CID 55691812) is methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The InChIKey is AMZIJPSMMJPMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S/c1-12-16(19(24)27-3)17(13(2)28-12)29(25,26)22-10-8-21(9-11-22)18(23)14-6-4-5-7-15(14)20/h4-7H,8-11H2,1-3H3.
What are the key properties of methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 55691812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).