[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate

C17H22Cl2FNO7S — CID 67365142

IUPAC[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate
SMILESCC(OC(COC(=O)O)NC(=O)C(Cl)Cl)C(CCF)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22Cl2FNO7S/c1-10(28-14(9-27-17(23)24)21-16(22)15(18)19)13(7-8-20)11-3-5-12(6-4-11)29(2,25)26/h3-6,10,13-15H,7-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDDHNSZXAVKNRMC-UHFFFAOYSA-N
MW474.33 g/mol
LogP2.88
Rot. Bonds11

About [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate

[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate (PubChem CID 67365142) has the molecular formula C17H22Cl2FNO7S and a molecular weight of 474.33 g/mol. Its IUPAC name is [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate
PubChem CID67365142
Molecular FormulaC17H22Cl2FNO7S
Molecular Weight474.33 g/mol
Exact Mass473.05
IUPAC Name[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate
SMILESCC(OC(COC(=O)O)NC(=O)C(Cl)Cl)C(CCF)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22Cl2FNO7S/c1-10(28-14(9-27-17(23)24)21-16(22)15(18)19)13(7-8-20)11-3-5-12(6-4-11)29(2,25)26/h3-6,10,13-15H,7-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDDHNSZXAVKNRMC-UHFFFAOYSA-N
XLogP2.88
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
CID 91608812
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
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
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
CID 68803004
4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
CID 25104466
[(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
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
CID 24990301
3-amino-2-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 106112545
2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
CID 21119441
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
CID 24990645
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
CID 25104465

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate?
The IUPAC name of [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate (CID 67365142) is [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate.
What is the SMILES notation for [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate?
The canonical SMILES for [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate is CC(OC(COC(=O)O)NC(=O)C(Cl)Cl)C(CCF)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate?
The InChIKey is DDHNSZXAVKNRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2FNO7S/c1-10(28-14(9-27-17(23)24)21-16(22)15(18)19)13(7-8-20)11-3-5-12(6-4-11)29(2,25)26/h3-6,10,13-15H,7-9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate?
[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate has a molecular weight of 474.33 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate is sourced from PubChem (CID 67365142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).