methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C21H24ClFN2O6S — CID 34483612

IUPACmethyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)oc1C
InChIInChI=1S/C21H24ClFN2O6S/c1-13-17(21(27)30-3)10-15(31-13)12-24(2)20(26)14-6-8-25(9-7-14)32(28,29)16-4-5-19(23)18(22)11-16/h4-5,10-11,14H,6-9,12H2,1-3H3
InChIKeyWUOBUGCPLNGPRZ-UHFFFAOYSA-N
MW486.95 g/mol
LogP3.23
Rot. Bonds6

About methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 34483612) has the molecular formula C21H24ClFN2O6S and a molecular weight of 486.95 g/mol. Its IUPAC name is methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID34483612
Molecular FormulaC21H24ClFN2O6S
Molecular Weight486.95 g/mol
Exact Mass486.10
IUPAC Namemethyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)oc1C
InChIInChI=1S/C21H24ClFN2O6S/c1-13-17(21(27)30-3)10-15(31-13)12-24(2)20(26)14-6-8-25(9-7-14)32(28,29)16-4-5-19(23)18(22)11-16/h4-5,10-11,14H,6-9,12H2,1-3H3
InChIKeyWUOBUGCPLNGPRZ-UHFFFAOYSA-N
XLogP3.23
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 34483612) is methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)oc1C.
What is the InChIKey of methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is WUOBUGCPLNGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O6S/c1-13-17(21(27)30-3)10-15(31-13)12-24(2)20(26)14-6-8-25(9-7-14)32(28,29)16-4-5-19(23)18(22)11-16/h4-5,10-11,14H,6-9,12H2,1-3H3.
What are the key properties of methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 486.95 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 34483612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).