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

C20H20F4N2O6S — CID 15676580

IUPACethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)cc1)C(C)O
InChIInChI=1S/C20H20F4N2O6S/c1-3-32-19(29)17(11(2)27)25-18(28)12-4-7-14(8-5-12)33(30,31)26-16-9-6-13(21)10-15(16)20(22,23)24/h4-11,17,26-27H,3H2,1-2H3,(H,25,28)
InChIKeyGRUPLBIVCXVCJK-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.69
Rot. Bonds8

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

ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate (PubChem CID 15676580) has the molecular formula C20H20F4N2O6S and a molecular weight of 492.45 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate
PubChem CID15676580
Molecular FormulaC20H20F4N2O6S
Molecular Weight492.45 g/mol
Exact Mass492.10
IUPAC Nameethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)cc1)C(C)O
InChIInChI=1S/C20H20F4N2O6S/c1-3-32-19(29)17(11(2)27)25-18(28)12-4-7-14(8-5-12)33(30,31)26-16-9-6-13(21)10-15(16)20(22,23)24/h4-11,17,26-27H,3H2,1-2H3,(H,25,28)
InChIKeyGRUPLBIVCXVCJK-UHFFFAOYSA-N
XLogP2.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate
CID 54488344
4-[(2,4-difluorophenyl)sulfamoyl]-N-propylbenzamide
CID 109057942
3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 19764013
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
N-(4-fluoro-2-iodophenyl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 79760758
N-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373451
ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
N-[4-[(3,4-diethoxyphenyl)sulfonylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 24604753
N-butan-2-yl-4-[(2,3,4-trifluorophenyl)sulfamoyl]benzamide
CID 109059097
4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 24591397
4-[(4-fluorophenyl)sulfonylamino]-N-heptan-2-ylbenzamide
CID 43019430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate (CID 15676580) is ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate is CCOC(=O)C(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)cc1)C(C)O.
What is the InChIKey of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate?
The InChIKey is GRUPLBIVCXVCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O6S/c1-3-32-19(29)17(11(2)27)25-18(28)12-4-7-14(8-5-12)33(30,31)26-16-9-6-13(21)10-15(16)20(22,23)24/h4-11,17,26-27H,3H2,1-2H3,(H,25,28).
What are the key properties of ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate?
ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate has a molecular weight of 492.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 15676580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).