[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate

C16H20Cl2FNO6S — CID 91608812

IUPAC[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
SMILESCS(=O)(=O)c1ccc([C@@H](CCCOC(=O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H20Cl2FNO6S/c1-27(24,25)11-6-4-10(5-7-11)12(3-2-8-26-16(22)23)13(9-19)20-15(21)14(17)18/h4-7,12-14H,2-3,8-9H2,1H3,(H,20,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyMYGNHXQJALHPQU-CHWSQXEVSA-N
MW444.31 g/mol
LogP2.91
Rot. Bonds10

About [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate

[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate (PubChem CID 91608812) has the molecular formula C16H20Cl2FNO6S and a molecular weight of 444.31 g/mol. Its IUPAC name is [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
PubChem CID91608812
Molecular FormulaC16H20Cl2FNO6S
Molecular Weight444.31 g/mol
Exact Mass443.04
IUPAC Name[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
SMILESCS(=O)(=O)c1ccc([C@@H](CCCOC(=O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H20Cl2FNO6S/c1-27(24,25)11-6-4-10(5-7-11)12(3-2-8-26-16(22)23)13(9-19)20-15(21)14(17)18/h4-7,12-14H,2-3,8-9H2,1H3,(H,20,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyMYGNHXQJALHPQU-CHWSQXEVSA-N
XLogP2.91
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate 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

[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate
CID 67365142
[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] 2-(2-aminoethoxy)acetate;hydrochloride
CID 24990645
[(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
4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
CID 25104466
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
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-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
CID 68803004
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
CID 24990301
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-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate?
The IUPAC name of [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate (CID 91608812) is [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate.
What is the SMILES notation for [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate?
The canonical SMILES for [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate is CS(=O)(=O)c1ccc([C@@H](CCCOC(=O)O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate?
The InChIKey is MYGNHXQJALHPQU-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20Cl2FNO6S/c1-27(24,25)11-6-4-10(5-7-11)12(3-2-8-26-16(22)23)13(9-19)20-15(21)14(17)18/h4-7,12-14H,2-3,8-9H2,1H3,(H,20,21)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate?
[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate has a molecular weight of 444.31 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate is sourced from PubChem (CID 91608812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).