[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C23H29FN2O7S — CID 55309834

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C23H29FN2O7S/c1-5-26(6-2)34(29,30)17-8-9-19(24)18(14-17)23(28)33-15-22(27)25-12-11-16-7-10-20(31-3)21(13-16)32-4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,27)
InChIKeyMYPVIHBYNYUIDF-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.39
Rot. Bonds12

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 55309834) has the molecular formula C23H29FN2O7S and a molecular weight of 496.56 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID55309834
Molecular FormulaC23H29FN2O7S
Molecular Weight496.56 g/mol
Exact Mass496.17
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C23H29FN2O7S/c1-5-26(6-2)34(29,30)17-8-9-19(24)18(14-17)23(28)33-15-22(27)25-12-11-16-7-10-20(31-3)21(13-16)32-4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,27)
InChIKeyMYPVIHBYNYUIDF-UHFFFAOYSA-N
XLogP2.39
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512419
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512481
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 45372052
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505659
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55373207
2-[4-(diethylsulfamoyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28554472
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 55309834) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is MYPVIHBYNYUIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O7S/c1-5-26(6-2)34(29,30)17-8-9-19(24)18(14-17)23(28)33-15-22(27)25-12-11-16-7-10-20(31-3)21(13-16)32-4/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,27).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 496.56 g/mol, XLogP of 2.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 55309834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).