ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate

C16H20F4N2O6S — CID 54488344

IUPACethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate
SMILESCCOC(=O)C(NC(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)C(C)O
InChIInChI=1S/C16H20F4N2O6S/c1-3-28-15(25)14(9(2)23)21-13(24)6-7-29(26,27)22-12-5-4-10(17)8-11(12)16(18,19)20/h4-5,8-9,14,22-23H,3,6-7H2,1-2H3,(H,21,24)
InChIKeyXTYODDMLNUSDJD-UHFFFAOYSA-N
MW444.40 g/mol
LogP1.40
Rot. Bonds9

About ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate

ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate (PubChem CID 54488344) has the molecular formula C16H20F4N2O6S and a molecular weight of 444.40 g/mol. Its IUPAC name is ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate
PubChem CID54488344
Molecular FormulaC16H20F4N2O6S
Molecular Weight444.40 g/mol
Exact Mass444.10
IUPAC Nameethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate
SMILESCCOC(=O)C(NC(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)C(C)O
InChIInChI=1S/C16H20F4N2O6S/c1-3-28-15(25)14(9(2)23)21-13(24)6-7-29(26,27)22-12-5-4-10(17)8-11(12)16(18,19)20/h4-5,8-9,14,22-23H,3,6-7H2,1-2H3,(H,21,24)
InChIKeyXTYODDMLNUSDJD-UHFFFAOYSA-N
XLogP1.40
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid
CID 19764012
ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate
CID 15676580
2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid
CID 19764016
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 19764013
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate
CID 134251417
N-[2-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640821
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
2-(2-ethoxyethylsulfonylamino)-5-fluorobenzenecarboximidamide
CID 82685131
4-[(4-fluoro-2-methylphenyl)sulfamoyl]butanoic acid
CID 28773802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate (CID 54488344) is ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate is CCOC(=O)C(NC(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)C(C)O.
What is the InChIKey of ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate?
The InChIKey is XTYODDMLNUSDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O6S/c1-3-28-15(25)14(9(2)23)21-13(24)6-7-29(26,27)22-12-5-4-10(17)8-11(12)16(18,19)20/h4-5,8-9,14,22-23H,3,6-7H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate?
ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate has a molecular weight of 444.40 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate is sourced from PubChem (CID 54488344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).