ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate

C18H18F3NO4S — CID 46596027

IUPACethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO4S/c1-3-26-17(23)14-6-10-16(11-7-14)27(24,25)22-12(2)13-4-8-15(9-5-13)18(19,20)21/h4-12,22H,3H2,1-2H3
InChIKeyUAZNWJRMDZNLDK-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.92
Rot. Bonds6

About ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate

ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate (PubChem CID 46596027) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
PubChem CID46596027
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Nameethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO4S/c1-3-26-17(23)14-6-10-16(11-7-14)27(24,25)22-12(2)13-4-8-15(9-5-13)18(19,20)21/h4-12,22H,3H2,1-2H3
InChIKeyUAZNWJRMDZNLDK-UHFFFAOYSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(1-pyridin-2-ylethylsulfamoyl)benzoate
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ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
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CID 8800833
N-[1-(4-tert-butylphenyl)ethyl]-4-ethylbenzenesulfonamide
CID 22772310
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
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ethyl 4-(1-aminopentan-2-ylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate (CID 46596027) is ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NC(C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate?
The InChIKey is UAZNWJRMDZNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-3-26-17(23)14-6-10-16(11-7-14)27(24,25)22-12(2)13-4-8-15(9-5-13)18(19,20)21/h4-12,22H,3H2,1-2H3.
What are the key properties of ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate?
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate has a molecular weight of 401.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoate is sourced from PubChem (CID 46596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).