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

C25H24F3NO6S — CID 69235608

IUPACmethyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)N(CC)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc1C(=O)OC
InChIInChI=1S/C25H24F3NO6S/c1-4-17-6-15-22(16-23(17)24(30)33-3)36(31,32)29(5-2)18-7-9-19(10-8-18)34-20-11-13-21(14-12-20)35-25(26,27)28/h6-16H,4-5H2,1-3H3
InChIKeyRNKWIVXPONQMPR-UHFFFAOYSA-N
MW523.53 g/mol
LogP5.94
Rot. Bonds9

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

methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate (PubChem CID 69235608) has the molecular formula C25H24F3NO6S and a molecular weight of 523.53 g/mol. Its IUPAC name is methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
PubChem CID69235608
Molecular FormulaC25H24F3NO6S
Molecular Weight523.53 g/mol
Exact Mass523.13
IUPAC Namemethyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)N(CC)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc1C(=O)OC
InChIInChI=1S/C25H24F3NO6S/c1-4-17-6-15-22(16-23(17)24(30)33-3)36(31,32)29(5-2)18-7-9-19(10-8-18)34-20-11-13-21(14-12-20)35-25(26,27)28/h6-16H,4-5H2,1-3H3
InChIKeyRNKWIVXPONQMPR-UHFFFAOYSA-N
XLogP5.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate
CID 69421554
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
CID 161044678
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
5-(diethylsulfamoyl)-2-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289053
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate (CID 69235608) is methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate is CCc1ccc(S(=O)(=O)N(CC)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate?
The InChIKey is RNKWIVXPONQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO6S/c1-4-17-6-15-22(16-23(17)24(30)33-3)36(31,32)29(5-2)18-7-9-19(10-8-18)34-20-11-13-21(14-12-20)35-25(26,27)28/h6-16H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate?
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate has a molecular weight of 523.53 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 69235608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).