ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate

C13H16F3NO5S — CID 75443991

IUPACethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO5S/c1-3-22-12(19)9-4-6-10(7-5-9)23(20,21)17(2)8-11(18)13(14,15)16/h4-7,11,18H,3,8H2,1-2H3
InChIKeyGAEODWLIRXILOU-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.41
Rot. Bonds6

About ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate

ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate (PubChem CID 75443991) has the molecular formula C13H16F3NO5S and a molecular weight of 355.33 g/mol. Its IUPAC name is ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate
PubChem CID75443991
Molecular FormulaC13H16F3NO5S
Molecular Weight355.33 g/mol
Exact Mass355.07
IUPAC Nameethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(C)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO5S/c1-3-22-12(19)9-4-6-10(7-5-9)23(20,21)17(2)8-11(18)13(14,15)16/h4-7,11,18H,3,8H2,1-2H3
InChIKeyGAEODWLIRXILOU-UHFFFAOYSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-amino-4-methylpentyl)-methylsulfamoyl]benzoate;hydrochloride
CID 119992233
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674
ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate
CID 66185248
ethyl 4-[methyl-[2-(2-methylphenoxy)ethyl]sulfamoyl]benzoate
CID 17465115
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
ethyl 4-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylsulfamoyl]benzoate
CID 47959412
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
CID 92529564
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate (CID 75443991) is ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(C)CC(O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate?
The InChIKey is GAEODWLIRXILOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5S/c1-3-22-12(19)9-4-6-10(7-5-9)23(20,21)17(2)8-11(18)13(14,15)16/h4-7,11,18H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate?
ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate has a molecular weight of 355.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate is sourced from PubChem (CID 75443991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).