ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C18H21FN2O5S — CID 60508728

IUPACethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H21FN2O5S/c1-2-25-18(22)16-7-8-17(26-16)27(23,24)21-11-9-20(10-12-21)13-14-3-5-15(19)6-4-14/h3-8H,2,9-13H2,1H3
InChIKeyVQOFPDFCJJWWNI-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.10
Rot. Bonds6

About ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 60508728) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID60508728
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Nameethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H21FN2O5S/c1-2-25-18(22)16-7-8-17(26-16)27(23,24)21-11-9-20(10-12-21)13-14-3-5-15(19)6-4-14/h3-8H,2,9-13H2,1H3
InChIKeyVQOFPDFCJJWWNI-UHFFFAOYSA-N
XLogP2.10
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-Fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2238809
Methyl 5-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]oxymethyl]furan-2-carboxylate
CID 2569129
Methyl 5-({[4-(aminosulfonyl)benzyl]amino}sulfonyl)-2-furoate
CID 2738734
2-(4-Benzylpiperazin-1-yl)-1-methylethyl 2-furoate hydrochloride
CID 16196236
2-Furylmethyl 4-(1-piperidinylsulfonyl)benzoate
CID 2221761
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 5-methylfuran-2-carboxylate
CID 2627212
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] furan-2-carboxylate
CID 2640418
5-{[Methylbenzylamino]sulfonyl}furan-2-carboxylic acid
CID 3387109
Methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoyl]furan-2-carboxylate
CID 2738609
Methyl 5-[benzyl(propan-2-yl)sulfamoyl]furan-2-carboxylate
CID 2814455
2-(4-Benzyl-1-piperazinyl)-1-methylethyl 2-furoate
CID 4876039
1-(4-Fluoro-2-methylphenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 45868602

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 60508728) is ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is VQOFPDFCJJWWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-2-25-18(22)16-7-8-17(26-16)27(23,24)21-11-9-20(10-12-21)13-14-3-5-15(19)6-4-14/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 60508728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).