[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride

C16H22Cl3FN2O6S — CID 24990645

IUPAC[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
SMILESCS(=O)(=O)c1ccc([C@@H](OC(=O)COCCN)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.Cl
InChIInChI=1S/C16H21Cl2FN2O6S.ClH/c1-28(24,25)11-4-2-10(3-5-11)14(27-13(22)9-26-7-6-20)12(8-19)21-16(23)15(17)18;/h2-5,12,14-15H,6-9,20H2,1H3,(H,21,23);1H/t12-,14-;/m1./s1
InChIKeyWJINLVJUXUYVRX-QMDUSEKHSA-N
MW495.78 g/mol
LogP1.33
Rot. Bonds11

About [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride

[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride (PubChem CID 24990645) has the molecular formula C16H22Cl3FN2O6S and a molecular weight of 495.78 g/mol. Its IUPAC name is [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride.

Molecular Properties

Compound Name[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
PubChem CID24990645
Molecular FormulaC16H22Cl3FN2O6S
Molecular Weight495.78 g/mol
Exact Mass494.02
IUPAC Name[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
SMILESCS(=O)(=O)c1ccc([C@@H](OC(=O)COCCN)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.Cl
InChIInChI=1S/C16H21Cl2FN2O6S.ClH/c1-28(24,25)11-4-2-10(3-5-11)14(27-13(22)9-26-7-6-20)12(8-19)21-16(23)15(17)18;/h2-5,12,14-15H,6-9,20H2,1H3,(H,21,23);1H/t12-,14-;/m1./s1
InChIKeyWJINLVJUXUYVRX-QMDUSEKHSA-N
XLogP1.33
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.78
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
CID 24990301
4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
CID 25104466
sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
CID 25104465
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
CID 69229614
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] [(1S,2R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] hydrogen phosphate
CID 72946955
1-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]carbonyloxypropan-2-yl [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] carbonate
CID 23653291
[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
CID 91608812
CID 89266041
CID 89266041
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
CID 68803004
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
CID 89279159
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
CID 122659375

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride?
The IUPAC name of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride (CID 24990645) is [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride.
What is the SMILES notation for [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride?
The canonical SMILES for [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride is CS(=O)(=O)c1ccc([C@@H](OC(=O)COCCN)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.Cl.
What is the InChIKey of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride?
The InChIKey is WJINLVJUXUYVRX-QMDUSEKHSA-N. The full InChI is InChI=1S/C16H21Cl2FN2O6S.ClH/c1-28(24,25)11-4-2-10(3-5-11)14(27-13(22)9-26-7-6-20)12(8-19)21-16(23)15(17)18;/h2-5,12,14-15H,6-9,20H2,1H3,(H,21,23);1H/t12-,14-;/m1./s1.
What are the key properties of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride?
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride has a molecular weight of 495.78 g/mol, XLogP of 1.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride is sourced from PubChem (CID 24990645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).