3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C45H41F3N2O8S2 — CID 157114647

IUPAC3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(CCc3cccc(C(=O)O)c3)cc2)cc1.O=C(O)c1cccc(CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C23H23NO4S.C22H18F3NO4S/c1-2-17-10-14-22(15-11-17)29(27,28)24-21-12-8-18(9-13-21)6-7-19-4-3-5-20(16-19)23(25)26;23-22(24,25)18-8-12-20(13-9-18)31(29,30)26-19-10-6-15(7-11-19)4-5-16-2-1-3-17(14-16)21(27)28/h3-5,8-16,24H,2,6-7H2,1H3,(H,25,26);1-3,6-14,26H,4-5H2,(H,27,28)
InChIKeyAHGFCTXLWXFMBX-UHFFFAOYSA-N
MW858.96 g/mol
LogP9.52
Rot. Bonds15

About 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 157114647) has the molecular formula C45H41F3N2O8S2 and a molecular weight of 858.96 g/mol. Its IUPAC name is 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID157114647
Molecular FormulaC45H41F3N2O8S2
Molecular Weight858.96 g/mol
Exact Mass858.23
IUPAC Name3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(CCc3cccc(C(=O)O)c3)cc2)cc1.O=C(O)c1cccc(CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C23H23NO4S.C22H18F3NO4S/c1-2-17-10-14-22(15-11-17)29(27,28)24-21-12-8-18(9-13-21)6-7-19-4-3-5-20(16-19)23(25)26;23-22(24,25)18-8-12-20(13-9-18)31(29,30)26-19-10-6-15(7-11-19)4-5-16-2-1-3-17(14-16)21(27)28/h3-5,8-16,24H,2,6-7H2,1H3,(H,25,26);1-3,6-14,26H,4-5H2,(H,27,28)
InChIKeyAHGFCTXLWXFMBX-UHFFFAOYSA-N
XLogP9.52
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.96
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic 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

3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937165
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
3-[3-[2-[(4-ethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68688402
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 159129697
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 2234602

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 157114647) is 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is CCc1ccc(S(=O)(=O)Nc2ccc(CCc3cccc(C(=O)O)c3)cc2)cc1.O=C(O)c1cccc(CCc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is AHGFCTXLWXFMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S.C22H18F3NO4S/c1-2-17-10-14-22(15-11-17)29(27,28)24-21-12-8-18(9-13-21)6-7-19-4-3-5-20(16-19)23(25)26;23-22(24,25)18-8-12-20(13-9-18)31(29,30)26-19-10-6-15(7-11-19)4-5-16-2-1-3-17(14-16)21(27)28/h3-5,8-16,24H,2,6-7H2,1H3,(H,25,26);1-3,6-14,26H,4-5H2,(H,27,28).
What are the key properties of 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 858.96 g/mol, XLogP of 9.52, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 157114647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).