methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate

C24H19F3N2O6S — CID 69421554

IUPACmethyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate
SMILESCCc1ccc(S(=O)(=O)N(c2ccc(OC(F)(F)F)cc2)c2ccc3ocnc3c2)cc1C(=O)OC
InChIInChI=1S/C24H19F3N2O6S/c1-3-15-4-10-19(13-20(15)23(30)33-2)36(31,32)29(17-7-11-22-21(12-17)28-14-34-22)16-5-8-18(9-6-16)35-24(25,26)27/h4-14H,3H2,1-2H3
InChIKeyQVLHEMLQMKTRMS-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.60
Rot. Bonds7

About methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate

methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate (PubChem CID 69421554) has the molecular formula C24H19F3N2O6S and a molecular weight of 520.49 g/mol. Its IUPAC name is methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate
PubChem CID69421554
Molecular FormulaC24H19F3N2O6S
Molecular Weight520.49 g/mol
Exact Mass520.09
IUPAC Namemethyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate
SMILESCCc1ccc(S(=O)(=O)N(c2ccc(OC(F)(F)F)cc2)c2ccc3ocnc3c2)cc1C(=O)OC
InChIInChI=1S/C24H19F3N2O6S/c1-3-15-4-10-19(13-20(15)23(30)33-2)36(31,32)29(17-7-11-22-21(12-17)28-14-34-22)16-5-8-18(9-6-16)35-24(25,26)27/h4-14H,3H2,1-2H3
InChIKeyQVLHEMLQMKTRMS-UHFFFAOYSA-N
XLogP5.60
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
CID 161044678
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
5-(diethylsulfamoyl)-2-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289053
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
methyl 4-ethyl-3-(trifluoromethoxy)benzoate
CID 59382476

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate?
The IUPAC name of methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate (CID 69421554) is methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate.
What is the SMILES notation for methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate?
The canonical SMILES for methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate is CCc1ccc(S(=O)(=O)N(c2ccc(OC(F)(F)F)cc2)c2ccc3ocnc3c2)cc1C(=O)OC.
What is the InChIKey of methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate?
The InChIKey is QVLHEMLQMKTRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O6S/c1-3-15-4-10-19(13-20(15)23(30)33-2)36(31,32)29(17-7-11-22-21(12-17)28-14-34-22)16-5-8-18(9-6-16)35-24(25,26)27/h4-14H,3H2,1-2H3.
What are the key properties of methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate?
methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate has a molecular weight of 520.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate is sourced from PubChem (CID 69421554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).