[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate

C23H29FN2O5S — CID 55403662

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O5S/c1-4-26(5-2)32(29,30)21-13-8-18(9-14-21)10-15-23(28)31-17-22(27)25(3)16-19-6-11-20(24)12-7-19/h6-9,11-14H,4-5,10,15-17H2,1-3H3
InChIKeyJLMQADJUQTXYNE-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.99
Rot. Bonds11

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate (PubChem CID 55403662) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
PubChem CID55403662
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O5S/c1-4-26(5-2)32(29,30)21-13-8-18(9-14-21)10-15-23(28)31-17-22(27)25(3)16-19-6-11-20(24)12-7-19/h6-9,11-14H,4-5,10,15-17H2,1-3H3
InChIKeyJLMQADJUQTXYNE-UHFFFAOYSA-N
XLogP2.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 55403519
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557613
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 35380229
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)propanamide
CID 31747284
[2-(2-ethylanilino)-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 35379939
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55313057
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367887
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55367003
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 46609829
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate (CID 55403662) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate?
The InChIKey is JLMQADJUQTXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-4-26(5-2)32(29,30)21-13-8-18(9-14-21)10-15-23(28)31-17-22(27)25(3)16-19-6-11-20(24)12-7-19/h6-9,11-14H,4-5,10,15-17H2,1-3H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate has a molecular weight of 464.56 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 55403662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).