[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C20H20ClF3N2O5S — CID 16502386

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20ClF3N2O5S/c1-12-3-6-15(7-4-12)32(29,30)25-10-9-18(27)31-13(2)19(28)26-14-5-8-17(21)16(11-14)20(22,23)24/h3-8,11,13,25H,9-10H2,1-2H3,(H,26,28)
InChIKeyJSTUVSDQXGRJHA-UHFFFAOYSA-N
MW492.90 g/mol
LogP3.91
Rot. Bonds8

About [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16502386) has the molecular formula C20H20ClF3N2O5S and a molecular weight of 492.90 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16502386
Molecular FormulaC20H20ClF3N2O5S
Molecular Weight492.90 g/mol
Exact Mass492.07
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20ClF3N2O5S/c1-12-3-6-15(7-4-12)32(29,30)25-10-9-18(27)31-13(2)19(28)26-14-5-8-17(21)16(11-14)20(22,23)24/h3-8,11,13,25H,9-10H2,1-2H3,(H,26,28)
InChIKeyJSTUVSDQXGRJHA-UHFFFAOYSA-N
XLogP3.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate 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

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619042
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
(1-anilino-1-oxopropan-2-yl) 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42969305
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981523
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 16502386) is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is JSTUVSDQXGRJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O5S/c1-12-3-6-15(7-4-12)32(29,30)25-10-9-18(27)31-13(2)19(28)26-14-5-8-17(21)16(11-14)20(22,23)24/h3-8,11,13,25H,9-10H2,1-2H3,(H,26,28).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 492.90 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16502386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).