[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

C19H19F3N2O5S — CID 2596522

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N2O5S/c1-12-6-8-16(9-7-12)30(27,28)23-11-17(25)29-13(2)18(26)24-15-5-3-4-14(10-15)19(20,21)22/h3-10,13,23H,11H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyGNYZDURNZYPVCD-ZDUSSCGKSA-N
MW444.43 g/mol
LogP2.86
Rot. Bonds7

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2596522) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID2596522
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19F3N2O5S/c1-12-6-8-16(9-7-12)30(27,28)23-11-17(25)29-13(2)18(26)24-15-5-3-4-14(10-15)19(20,21)22/h3-10,13,23H,11H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyGNYZDURNZYPVCD-ZDUSSCGKSA-N
XLogP2.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
(2R)-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1378166
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methylphenoxy)propanoate
CID 2445599
(1-anilino-1-oxopropan-2-yl) 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42969305
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8948938
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8575093
2-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112999443

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 2596522) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is GNYZDURNZYPVCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-12-6-8-16(9-7-12)30(27,28)23-11-17(25)29-13(2)18(26)24-15-5-3-4-14(10-15)19(20,21)22/h3-10,13,23H,11H2,1-2H3,(H,24,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 444.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2596522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).