methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate

C16H12Cl2F3NO5S — CID 171593332

IUPACmethyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3NO5S/c1-26-15(23)14(9-2-7-12(17)13(18)8-9)22-28(24,25)11-5-3-10(4-6-11)27-16(19,20)21/h2-8,14,22H,1H3/t14-/m1/s1
InChIKeyIBACRCDZWZKLCR-CQSZACIVSA-N
MW458.24 g/mol
LogP4.08
Rot. Bonds6

About methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate

methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate (PubChem CID 171593332) has the molecular formula C16H12Cl2F3NO5S and a molecular weight of 458.24 g/mol. Its IUPAC name is methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
PubChem CID171593332
Molecular FormulaC16H12Cl2F3NO5S
Molecular Weight458.24 g/mol
Exact Mass456.98
IUPAC Namemethyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3NO5S/c1-26-15(23)14(9-2-7-12(17)13(18)8-9)22-28(24,25)11-5-3-10(4-6-11)27-16(19,20)21/h2-8,14,22H,1H3/t14-/m1/s1
InChIKeyIBACRCDZWZKLCR-CQSZACIVSA-N
XLogP4.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate 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

diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430464
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-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 172854330

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate?
The IUPAC name of methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate (CID 171593332) is methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate is COC(=O)[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate?
The InChIKey is IBACRCDZWZKLCR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO5S/c1-26-15(23)14(9-2-7-12(17)13(18)8-9)22-28(24,25)11-5-3-10(4-6-11)27-16(19,20)21/h2-8,14,22H,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate?
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate has a molecular weight of 458.24 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 171593332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).