[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate

C21H26N2O5S — CID 8738290

IUPAC[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-4-5-18(12-15(14)2)13-20(24)28-16(3)21(25)23-11-10-17-6-8-19(9-7-17)29(22,26)27/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,25)(H2,22,26,27)/t16-/m0/s1
InChIKeyYXFXPNAAIUTPQD-INIZCTEOSA-N
MW418.52 g/mol
LogP1.78
Rot. Bonds8

About [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate

[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8738290) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8738290
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-4-5-18(12-15(14)2)13-20(24)28-16(3)21(25)23-11-10-17-6-8-19(9-7-17)29(22,26)27/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,25)(H2,22,26,27)/t16-/m0/s1
InChIKeyYXFXPNAAIUTPQD-INIZCTEOSA-N
XLogP1.78
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)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

[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738273
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459667
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904655
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
CID 55937101
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738345
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanamide
CID 24537159
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922985

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 8738290) is [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C.
What is the InChIKey of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is YXFXPNAAIUTPQD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-4-5-18(12-15(14)2)13-20(24)28-16(3)21(25)23-11-10-17-6-8-19(9-7-17)29(22,26)27/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,25)(H2,22,26,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 418.52 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8738290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).