5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid

C24H22F3NO5S — CID 69236555

IUPAC5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C24H22F3NO5S/c1-4-28(34(31,32)21-13-15(2)16(3)22(14-21)23(29)30)18-7-11-20(12-8-18)33-19-9-5-17(6-10-19)24(25,26)27/h5-14H,4H2,1-3H3,(H,29,30)
InChIKeyIFUIGHJQHHSUOB-UHFFFAOYSA-N
MW493.50 g/mol
LogP6.03
Rot. Bonds7

About 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid

5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 69236555) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID69236555
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C24H22F3NO5S/c1-4-28(34(31,32)21-13-15(2)16(3)22(14-21)23(29)30)18-7-11-20(12-8-18)33-19-9-5-17(6-10-19)24(25,26)27/h5-14H,4H2,1-3H3,(H,29,30)
InChIKeyIFUIGHJQHHSUOB-UHFFFAOYSA-N
XLogP6.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid with MolForge

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Related Compounds

5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236581
5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87744634
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
5-[[4-[(2,3-difluorophenyl)methoxy]phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoic acid
CID 69236804
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
CID 87746730
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608
2-[N-(4-phenoxyphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 166987972
3-chloro-N-ethyl-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100513964
N-ethyl-N-(3-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3835730

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid (CID 69236555) is 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid is CCN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is IFUIGHJQHHSUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-4-28(34(31,32)21-13-15(2)16(3)22(14-21)23(29)30)18-7-11-20(12-8-18)33-19-9-5-17(6-10-19)24(25,26)27/h5-14H,4H2,1-3H3,(H,29,30).
What are the key properties of 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 493.50 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 69236555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).