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

C20H21F4NO5S — CID 87744634

IUPAC5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1ccc(OCC(F)(F)C(F)F)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C20H21F4NO5S/c1-4-25(14-5-7-15(8-6-14)30-11-20(23,24)19(21)22)31(28,29)16-9-12(2)13(3)17(10-16)18(26)27/h5-10,19H,4,11H2,1-3H3,(H,26,27)
InChIKeyQOOGSISOVSWBSB-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.50
Rot. Bonds9

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

5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 87744634) has the molecular formula C20H21F4NO5S and a molecular weight of 463.45 g/mol. Its IUPAC name is 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID87744634
Molecular FormulaC20H21F4NO5S
Molecular Weight463.45 g/mol
Exact Mass463.11
IUPAC Name5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1ccc(OCC(F)(F)C(F)F)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C20H21F4NO5S/c1-4-25(14-5-7-15(8-6-14)30-11-20(23,24)19(21)22)31(28,29)16-9-12(2)13(3)17(10-16)18(26)27/h5-10,19H,4,11H2,1-3H3,(H,26,27)
InChIKeyQOOGSISOVSWBSB-UHFFFAOYSA-N
XLogP4.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
5-[[4-[(2,3-difluorophenyl)methoxy]phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoic acid
CID 69236804
5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236581
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
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
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69235589
N-(4-ethoxyphenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 100502447
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid (CID 87744634) is 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid is CCN(c1ccc(OCC(F)(F)C(F)F)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is QOOGSISOVSWBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO5S/c1-4-25(14-5-7-15(8-6-14)30-11-20(23,24)19(21)22)31(28,29)16-9-12(2)13(3)17(10-16)18(26)27/h5-10,19H,4,11H2,1-3H3,(H,26,27).
What are the key properties of 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid?
5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 463.45 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 87744634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).