methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate

C24H22F3NO6S — CID 69235853

IUPACmethyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
SMILESCCN(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C24H22F3NO6S/c1-4-28(35(30,31)21-14-5-16(2)22(15-21)23(29)32-3)17-6-8-18(9-7-17)33-19-10-12-20(13-11-19)34-24(25,26)27/h5-15H,4H2,1-3H3
InChIKeyACJCNVQENFRNMC-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.69
Rot. Bonds8

About methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate

methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate (PubChem CID 69235853) has the molecular formula C24H22F3NO6S and a molecular weight of 509.50 g/mol. Its IUPAC name is methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
PubChem CID69235853
Molecular FormulaC24H22F3NO6S
Molecular Weight509.50 g/mol
Exact Mass509.11
IUPAC Namemethyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
SMILESCCN(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C24H22F3NO6S/c1-4-28(35(30,31)21-14-5-16(2)22(15-21)23(29)32-3)17-6-8-18(9-7-17)33-19-10-12-20(13-11-19)34-24(25,26)27/h5-15H,4H2,1-3H3
InChIKeyACJCNVQENFRNMC-UHFFFAOYSA-N
XLogP5.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
CID 135251977
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate (CID 69235853) is methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate is CCN(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate?
The InChIKey is ACJCNVQENFRNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO6S/c1-4-28(35(30,31)21-14-5-16(2)22(15-21)23(29)32-3)17-6-8-18(9-7-17)33-19-10-12-20(13-11-19)34-24(25,26)27/h5-15H,4H2,1-3H3.
What are the key properties of methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate?
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate has a molecular weight of 509.50 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 69235853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).