ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

C19H21FN2O6S — CID 39935689

IUPACethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)o1
InChIInChI=1S/C19H21FN2O6S/c1-3-27-19(24)16-6-7-17(28-16)29(25,26)22-10-8-21(9-11-22)18(23)14-5-4-13(2)15(20)12-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyNIROGJSUFAHLAJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.05
Rot. Bonds5

About ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 39935689) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID39935689
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Nameethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)o1
InChIInChI=1S/C19H21FN2O6S/c1-3-27-19(24)16-6-7-17(28-16)29(25,26)22-10-8-21(9-11-22)18(23)14-5-4-13(2)15(20)12-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyNIROGJSUFAHLAJ-UHFFFAOYSA-N
XLogP2.05
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.05
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
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2355620
1-[4-[4-[5-(Phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16323161
4-[4-(3-Methylfuran-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164611352
4-[4-(Furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164628893
2-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2450711
1-(2-Furoyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2167092
N,N-diethyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 2367236
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2999306
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 3000173
[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
CID 16300782
[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 25162552

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 39935689) is ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)o1.
What is the InChIKey of ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is NIROGJSUFAHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S/c1-3-27-19(24)16-6-7-17(28-16)29(25,26)22-10-8-21(9-11-22)18(23)14-5-4-13(2)15(20)12-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 39935689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).