methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate

C18H18Cl3NO5S — CID 1117502

IUPACmethyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C18H18Cl3NO5S/c1-12-10-13(8-9-15(12)27-11-16(23)26-2)17(18(19,20)21)22-28(24,25)14-6-4-3-5-7-14/h3-10,17,22H,11H2,1-2H3/t17-/m1/s1
InChIKeyRWDCJILUODFFSB-QGZVFWFLSA-N
MW466.77 g/mol
LogP3.94
Rot. Bonds7

About methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate

methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate (PubChem CID 1117502) has the molecular formula C18H18Cl3NO5S and a molecular weight of 466.77 g/mol. Its IUPAC name is methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate
PubChem CID1117502
Molecular FormulaC18H18Cl3NO5S
Molecular Weight466.77 g/mol
Exact Mass465.00
IUPAC Namemethyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C
InChIInChI=1S/C18H18Cl3NO5S/c1-12-10-13(8-9-15(12)27-11-16(23)26-2)17(18(19,20)21)22-28(24,25)14-6-4-3-5-7-14/h3-10,17,22H,11H2,1-2H3/t17-/m1/s1
InChIKeyRWDCJILUODFFSB-QGZVFWFLSA-N
XLogP3.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
CID 1037783
methyl 2-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]-2-methylphenoxy]acetate
CID 2213582
2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 3802786
3-methoxy-4-[[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]sulfamoyl]benzoic acid
CID 166272383
methyl 2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]-2-methylphenoxy]acetate
CID 3457801
methyl 3-(benzenesulfonamido)-3-hydroxypropanoate
CID 67140926
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
CID 139640725
methyl 2-[[2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]benzoate
CID 2230108
N-(2,6-dichlorophenyl)-2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 126395881
2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
CID 14579454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate (CID 1117502) is methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate is COC(=O)COc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C.
What is the InChIKey of methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate?
The InChIKey is RWDCJILUODFFSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18Cl3NO5S/c1-12-10-13(8-9-15(12)27-11-16(23)26-2)17(18(19,20)21)22-28(24,25)14-6-4-3-5-7-14/h3-10,17,22H,11H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate?
methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate has a molecular weight of 466.77 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R)-1-(benzenesulfonamido)-2,2,2-trichloroethyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 1117502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).