[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate

C16H14Cl3NO4S — CID 2325808

IUPAC[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate
SMILESO=C(O[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO4S/c17-16(18,19)15(21)24-14(12-7-3-1-4-8-12)11-20-25(22,23)13-9-5-2-6-10-13/h1-10,14,20H,11H2/t14-/m0/s1
InChIKeyOSXDAJURWCRAEC-AWEZNQCLSA-N
MW422.72 g/mol
LogP3.62
Rot. Bonds6

About [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate

[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate (PubChem CID 2325808) has the molecular formula C16H14Cl3NO4S and a molecular weight of 422.72 g/mol. Its IUPAC name is [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate
PubChem CID2325808
Molecular FormulaC16H14Cl3NO4S
Molecular Weight422.72 g/mol
Exact Mass420.97
IUPAC Name[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate
SMILESO=C(O[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO4S/c17-16(18,19)15(21)24-14(12-7-3-1-4-8-12)11-20-25(22,23)13-9-5-2-6-10-13/h1-10,14,20H,11H2/t14-/m0/s1
InChIKeyOSXDAJURWCRAEC-AWEZNQCLSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid
CID 70627606
N-[2-(4-methylsulfanylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 21178346
4-[(2-methoxy-2-phenylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 78877934
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
3-(benzenesulfonamido)-2-phenoxypropanoic acid
CID 21178348
[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate
CID 3068217
4-methyl-N-[(2S)-2-(2-methylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 57408238
N-[(2S)-2-(benzhydrylamino)-2-phenylethyl]benzenesulfonamide
CID 1230083
4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
CID 90733848
N-(2-hydroxy-2-phenylethyl)-4-phenylbenzenesulfonamide
CID 3731751
N-[(2R)-2-(furan-2-yl)-2-methoxyethyl]benzenesulfonamide
CID 99876447
N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512552

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate?
The IUPAC name of [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate (CID 2325808) is [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate is O=C(O[C@@H](CNS(=O)(=O)c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate?
The InChIKey is OSXDAJURWCRAEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14Cl3NO4S/c17-16(18,19)15(21)24-14(12-7-3-1-4-8-12)11-20-25(22,23)13-9-5-2-6-10-13/h1-10,14,20H,11H2/t14-/m0/s1.
What are the key properties of [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate?
[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate has a molecular weight of 422.72 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 2325808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).