methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate

C23H29FN2O5S — CID 55994920

IUPACmethyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NC(CC(=O)OC)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O5S/c1-4-26(5-2)32(29,30)20-13-6-17(7-14-20)8-15-22(27)25-21(16-23(28)31-3)18-9-11-19(24)12-10-18/h6-7,9-14,21H,4-5,8,15-16H2,1-3H3,(H,25,27)
InChIKeyNTOPIRXTUQLEIB-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.21
Rot. Bonds11

About methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate

methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 55994920) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate
PubChem CID55994920
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Namemethyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NC(CC(=O)OC)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O5S/c1-4-26(5-2)32(29,30)20-13-6-17(7-14-20)8-15-22(27)25-21(16-23(28)31-3)18-9-11-19(24)12-10-18/h6-7,9-14,21H,4-5,8,15-16H2,1-3H3,(H,25,27)
InChIKeyNTOPIRXTUQLEIB-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate (CID 55994920) is methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NC(CC(=O)OC)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is NTOPIRXTUQLEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-4-26(5-2)32(29,30)20-13-6-17(7-14-20)8-15-22(27)25-21(16-23(28)31-3)18-9-11-19(24)12-10-18/h6-7,9-14,21H,4-5,8,15-16H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate?
methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 464.56 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55994920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).