methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate

C18H21FN2O5S — CID 51939364

IUPACmethyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H21FN2O5S/c1-13(16-7-8-17(26-16)18(22)25-2)20-9-11-21(12-10-20)27(23,24)15-5-3-14(19)4-6-15/h3-8,13H,9-12H2,1-2H3/t13-/m1/s1
InChIKeyGRTIHNNSSWZKDB-CYBMUJFWSA-N
MW396.44 g/mol
LogP2.27
Rot. Bonds5

About methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate

methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate (PubChem CID 51939364) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
PubChem CID51939364
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Namemethyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H21FN2O5S/c1-13(16-7-8-17(26-16)18(22)25-2)20-9-11-21(12-10-20)27(23,24)15-5-3-14(19)4-6-15/h3-8,13H,9-12H2,1-2H3/t13-/m1/s1
InChIKeyGRTIHNNSSWZKDB-CYBMUJFWSA-N
XLogP2.27
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(1R)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate
CID 33180574
methyl 5-[(1R)-1-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]ethyl]furan-2-carboxylate
CID 97333304
ethyl 5-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508886
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
(2S)-N-ethyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8688391
methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
CID 97058450
1-[(1R)-1-(2-chlorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747278
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
methyl 5-[1-(4-hydroxy-4-methylazepan-1-yl)ethyl]furan-2-carboxylate
CID 107405158
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 8742717
methyl 5-[1-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]furan-2-carboxylate
CID 103912426
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512506

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate (CID 51939364) is methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate is COC(=O)c1ccc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate?
The InChIKey is GRTIHNNSSWZKDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-13(16-7-8-17(26-16)18(22)25-2)20-9-11-21(12-10-20)27(23,24)15-5-3-14(19)4-6-15/h3-8,13H,9-12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate?
methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 51939364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).