methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate

C25H31F2N3O5S — CID 58659509

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCS(=O)(=O)NCCN2CCCCC2)c(F)c1
InChIInChI=1S/C25H31F2N3O5S/c1-35-25(32)24-20(6-5-7-21(24)26)18-8-9-19(22(27)16-18)17-28-23(31)10-15-36(33,34)29-11-14-30-12-3-2-4-13-30/h5-9,16,29H,2-4,10-15,17H2,1H3,(H,28,31)
InChIKeyDDQXZBOTSDXLTH-UHFFFAOYSA-N
MW523.60 g/mol
LogP2.83
Rot. Bonds11

About methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate (PubChem CID 58659509) has the molecular formula C25H31F2N3O5S and a molecular weight of 523.60 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate
PubChem CID58659509
Molecular FormulaC25H31F2N3O5S
Molecular Weight523.60 g/mol
Exact Mass523.20
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCS(=O)(=O)NCCN2CCCCC2)c(F)c1
InChIInChI=1S/C25H31F2N3O5S/c1-35-25(32)24-20(6-5-7-21(24)26)18-8-9-19(22(27)16-18)17-28-23(31)10-15-36(33,34)29-11-14-30-12-3-2-4-13-30/h5-9,16,29H,2-4,10-15,17H2,1H3,(H,28,31)
InChIKeyDDQXZBOTSDXLTH-UHFFFAOYSA-N
XLogP2.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate (CID 58659509) is methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCS(=O)(=O)NCCN2CCCCC2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate?
The InChIKey is DDQXZBOTSDXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O5S/c1-35-25(32)24-20(6-5-7-21(24)26)18-8-9-19(22(27)16-18)17-28-23(31)10-15-36(33,34)29-11-14-30-12-3-2-4-13-30/h5-9,16,29H,2-4,10-15,17H2,1H3,(H,28,31).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate has a molecular weight of 523.60 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 58659509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).