[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate

C19H19F3N2O5S — CID 46815099

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O5S/c20-19(21,22)14-3-1-2-13(10-14)12-29-18(25)16-11-15(30(23,26)27)4-5-17(16)24-6-8-28-9-7-24/h1-5,10-11H,6-9,12H2,(H2,23,26,27)
InChIKeyMAAZQVUPWAOOSZ-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.55
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate

[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate (PubChem CID 46815099) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
PubChem CID46815099
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O5S/c20-19(21,22)14-3-1-2-13(10-14)12-29-18(25)16-11-15(30(23,26)27)4-5-17(16)24-6-8-28-9-7-24/h1-5,10-11H,6-9,12H2,(H2,23,26,27)
InChIKeyMAAZQVUPWAOOSZ-UHFFFAOYSA-N
XLogP2.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815045
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3649598
(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815028
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46818570
benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
(3-carbamoylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55640864
2-(2-chlorophenoxy)ethyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815086
N-[2-(3-chlorophenyl)ethyl]-2-morpholin-4-yl-5-sulfamoylbenzamide
CID 27839021
2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 69272412
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 55375113
1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 55695199
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate (CID 46815099) is [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The InChIKey is MAAZQVUPWAOOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c20-19(21,22)14-3-1-2-13(10-14)12-29-18(25)16-11-15(30(23,26)27)4-5-17(16)24-6-8-28-9-7-24/h1-5,10-11H,6-9,12H2,(H2,23,26,27).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate has a molecular weight of 444.43 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 46815099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).