[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C19H21FN2O5S — CID 7169612

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-13-4-8-16(9-5-13)28(25,26)22(3)11-19(24)27-12-18(23)21-15-7-6-14(2)17(20)10-15/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyFWBHBRYCAPBLBG-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.24
Rot. Bonds7

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7169612) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7169612
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-13-4-8-16(9-5-13)28(25,26)22(3)11-19(24)27-12-18(23)21-15-7-6-14(2)17(20)10-15/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyFWBHBRYCAPBLBG-UHFFFAOYSA-N
XLogP2.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate 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-oxo-2-(4-sulfamoylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40782377
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169781
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602784
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848962
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950680
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
N-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 9216116
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758895
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 1319537

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7169612) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is FWBHBRYCAPBLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-13-4-8-16(9-5-13)28(25,26)22(3)11-19(24)27-12-18(23)21-15-7-6-14(2)17(20)10-15/h4-10H,11-12H2,1-3H3,(H,21,23).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 408.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7169612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).