ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate

C20H21F3N2O6S — CID 3824276

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
SMILESCCOC(=O)C(O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F
InChIInChI=1S/C20H21F3N2O6S/c1-4-31-17(26)19(28,20(21,22)23)14-7-10-16(13(3)11-14)24-18(27)25-32(29,30)15-8-5-12(2)6-9-15/h5-11,28H,4H2,1-3H3,(H2,24,25,27)
InChIKeyDNWJTMKOXPGBEV-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.13
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate (PubChem CID 3824276) has the molecular formula C20H21F3N2O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
PubChem CID3824276
Molecular FormulaC20H21F3N2O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
SMILESCCOC(=O)C(O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F
InChIInChI=1S/C20H21F3N2O6S/c1-4-31-17(26)19(28,20(21,22)23)14-7-10-16(13(3)11-14)24-18(27)25-32(29,30)15-8-5-12(2)6-9-15/h5-11,28H,4H2,1-3H3,(H2,24,25,27)
InChIKeyDNWJTMKOXPGBEV-UHFFFAOYSA-N
XLogP3.13
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
CID 4641078
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
CID 4667743
1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea
CID 7100289

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate (CID 3824276) is ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate is CCOC(=O)C(O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate?
The InChIKey is DNWJTMKOXPGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O6S/c1-4-31-17(26)19(28,20(21,22)23)14-7-10-16(13(3)11-14)24-18(27)25-32(29,30)15-8-5-12(2)6-9-15/h5-11,28H,4H2,1-3H3,(H2,24,25,27).
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate has a molecular weight of 474.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate is sourced from PubChem (CID 3824276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).