[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride

C14H19Cl3N2O6S — CID 21151559

IUPAC[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(O)C(COC(=O)CN)NC(=O)C(Cl)Cl)cc1.Cl
InChIInChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H
InChIKeyDKXJDBJNAXSJDH-UHFFFAOYSA-N
MW449.74 g/mol
LogP0.34
Rot. Bonds8

About [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride

[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride (PubChem CID 21151559) has the molecular formula C14H19Cl3N2O6S and a molecular weight of 449.74 g/mol. Its IUPAC name is [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
PubChem CID21151559
Molecular FormulaC14H19Cl3N2O6S
Molecular Weight449.74 g/mol
Exact Mass448.00
IUPAC Name[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(O)C(COC(=O)CN)NC(=O)C(Cl)Cl)cc1.Cl
InChIInChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H
InChIKeyDKXJDBJNAXSJDH-UHFFFAOYSA-N
XLogP0.34
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
CID 21119441
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
CID 68803004
CID 89266041
CID 89266041
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
CID 24990301
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
CID 24990645
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
CID 70470483
4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide
CID 163156745
5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
CID 165348290
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
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

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride?
The IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride (CID 21151559) is [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride.
What is the SMILES notation for [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride?
The canonical SMILES for [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride is CS(=O)(=O)c1ccc(C(O)C(COC(=O)CN)NC(=O)C(Cl)Cl)cc1.Cl.
What is the InChIKey of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride?
The InChIKey is DKXJDBJNAXSJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H.
What are the key properties of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride?
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride has a molecular weight of 449.74 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 21151559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).