methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate

C17H18FNO7S — CID 7848731

IUPACmethyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)oc1C
InChIInChI=1S/C17H18FNO7S/c1-11-15(17(21)24-3)8-13(26-11)10-25-16(20)9-19(2)27(22,23)14-6-4-12(18)5-7-14/h4-8H,9-10H2,1-3H3
InChIKeyMURXWHBSFVOVED-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.88
Rot. Bonds7

About methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 7848731) has the molecular formula C17H18FNO7S and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID7848731
Molecular FormulaC17H18FNO7S
Molecular Weight399.40 g/mol
Exact Mass399.08
IUPAC Namemethyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)oc1C
InChIInChI=1S/C17H18FNO7S/c1-11-15(17(21)24-3)8-13(26-11)10-25-16(20)9-19(2)27(22,23)14-6-4-12(18)5-7-14/h4-8H,9-10H2,1-3H3
InChIKeyMURXWHBSFVOVED-UHFFFAOYSA-N
XLogP1.88
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate (CID 7848731) is methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)oc1C.
What is the InChIKey of methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is MURXWHBSFVOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO7S/c1-11-15(17(21)24-3)8-13(26-11)10-25-16(20)9-19(2)27(22,23)14-6-4-12(18)5-7-14/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 7848731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).