ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

C19H19BrF3NO4S — CID 141497804

IUPACethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19BrF3NO4S/c1-3-28-18(25)17(24-29(26,27)15-10-4-12(2)5-11-15)16(20)13-6-8-14(9-7-13)19(21,22)23/h4-11,16-17,24H,3H2,1-2H3
InChIKeyHYGAAITVNBMTRX-UHFFFAOYSA-N
MW494.33 g/mol
LogP4.36
Rot. Bonds7

About ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 141497804) has the molecular formula C19H19BrF3NO4S and a molecular weight of 494.33 g/mol. Its IUPAC name is ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID141497804
Molecular FormulaC19H19BrF3NO4S
Molecular Weight494.33 g/mol
Exact Mass493.02
IUPAC Nameethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19BrF3NO4S/c1-3-28-18(25)17(24-29(26,27)15-10-4-12(2)5-11-15)16(20)13-6-8-14(9-7-13)19(21,22)23/h4-11,16-17,24H,3H2,1-2H3
InChIKeyHYGAAITVNBMTRX-UHFFFAOYSA-N
XLogP4.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
Methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 3809939
Methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16746522
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 134959483
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
methyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 728668

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 141497804) is ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is HYGAAITVNBMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3NO4S/c1-3-28-18(25)17(24-29(26,27)15-10-4-12(2)5-11-15)16(20)13-6-8-14(9-7-13)19(21,22)23/h4-11,16-17,24H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 494.33 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-[(4-methylphenyl)sulfonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 141497804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).