[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C24H23FN2O5S — CID 2604431

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C24H23FN2O5S/c1-17-6-12-21(13-7-17)27(2)33(30,31)22-5-3-4-19(14-22)24(29)32-16-23(28)26-15-18-8-10-20(25)11-9-18/h3-14H,15-16H2,1-2H3,(H,26,28)
InChIKeyMQVXOUTYEIPKIR-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.43
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2604431) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2604431
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C24H23FN2O5S/c1-17-6-12-21(13-7-17)27(2)33(30,31)22-5-3-4-19(14-22)24(29)32-16-23(28)26-15-18-8-10-20(25)11-9-18/h3-14H,15-16H2,1-2H3,(H,26,28)
InChIKeyMQVXOUTYEIPKIR-UHFFFAOYSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579521
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604550
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577473
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506002
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506159
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2604431) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is MQVXOUTYEIPKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-17-6-12-21(13-7-17)27(2)33(30,31)22-5-3-4-19(14-22)24(29)32-16-23(28)26-15-18-8-10-20(25)11-9-18/h3-14H,15-16H2,1-2H3,(H,26,28).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 470.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2604431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).