3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid

C16H12Cl2F3NO5S — CID 170430464

IUPAC3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2F3NO5S/c17-10-5-9(6-11(18)7-10)14(8-15(23)24)22-28(25,26)13-3-1-12(2-4-13)27-16(19,20)21/h1-7,14,22H,8H2,(H,23,24)
InChIKeyWDKPDBMNJNOBFG-UHFFFAOYSA-N
MW458.24 g/mol
LogP4.39
Rot. Bonds7

About 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid (PubChem CID 170430464) has the molecular formula C16H12Cl2F3NO5S and a molecular weight of 458.24 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
PubChem CID170430464
Molecular FormulaC16H12Cl2F3NO5S
Molecular Weight458.24 g/mol
Exact Mass456.98
IUPAC Name3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2F3NO5S/c17-10-5-9(6-11(18)7-10)14(8-15(23)24)22-28(25,26)13-3-1-12(2-4-13)27-16(19,20)21/h1-7,14,22H,8H2,(H,23,24)
InChIKeyWDKPDBMNJNOBFG-UHFFFAOYSA-N
XLogP4.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic 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

(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430274
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
N-[cyclohexyl-(3,5-dichlorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861811
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
(3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 9267903
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid (CID 170430464) is 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The InChIKey is WDKPDBMNJNOBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO5S/c17-10-5-9(6-11(18)7-10)14(8-15(23)24)22-28(25,26)13-3-1-12(2-4-13)27-16(19,20)21/h1-7,14,22H,8H2,(H,23,24).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid has a molecular weight of 458.24 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 170430464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).