[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride

C17H24Cl3FN2O6S — CID 69229614

IUPAC[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
SMILESCNCCCOC(=O)OC(c1ccc(S(C)(=O)=O)cc1)C(CF)NC(=O)C(Cl)Cl.Cl
InChIInChI=1S/C17H23Cl2FN2O6S.ClH/c1-21-8-3-9-27-17(24)28-14(13(10-20)22-16(23)15(18)19)11-4-6-12(7-5-11)29(2,25)26;/h4-7,13-15,21H,3,8-10H2,1-2H3,(H,22,23);1H
InChIKeyONVPZXUEGWPNRB-UHFFFAOYSA-N
MW509.81 g/mol
LogP2.57
Rot. Bonds11

About [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride

[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride (PubChem CID 69229614) has the molecular formula C17H24Cl3FN2O6S and a molecular weight of 509.81 g/mol. Its IUPAC name is [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride.

Molecular Properties

Compound Name[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
PubChem CID69229614
Molecular FormulaC17H24Cl3FN2O6S
Molecular Weight509.81 g/mol
Exact Mass508.04
IUPAC Name[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
SMILESCNCCCOC(=O)OC(c1ccc(S(C)(=O)=O)cc1)C(CF)NC(=O)C(Cl)Cl.Cl
InChIInChI=1S/C17H23Cl2FN2O6S.ClH/c1-21-8-3-9-27-17(24)28-14(13(10-20)22-16(23)15(18)19)11-4-6-12(7-5-11)29(2,25)26;/h4-7,13-15,21H,3,8-10H2,1-2H3,(H,22,23);1H
InChIKeyONVPZXUEGWPNRB-UHFFFAOYSA-N
XLogP2.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.81
LogP ≤ 52.57
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

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
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-(2-aminoethoxy)acetate;hydrochloride
CID 24990645
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
[(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] [(1S,2R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] hydrogen phosphate
CID 72946955
[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
CID 91608812
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
CID 89279159
CID 89266041
CID 89266041
[(1R,2S)-1-(6-cyano-3-pyridinyl)-2-[(2,2-dichloroacetyl)amino]-3-fluoropropyl] ethyl carbonate
CID 67364882
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride?
The IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride (CID 69229614) is [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride.
What is the SMILES notation for [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride?
The canonical SMILES for [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride is CNCCCOC(=O)OC(c1ccc(S(C)(=O)=O)cc1)C(CF)NC(=O)C(Cl)Cl.Cl.
What is the InChIKey of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride?
The InChIKey is ONVPZXUEGWPNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2FN2O6S.ClH/c1-21-8-3-9-27-17(24)28-14(13(10-20)22-16(23)15(18)19)11-4-6-12(7-5-11)29(2,25)26;/h4-7,13-15,21H,3,8-10H2,1-2H3,(H,22,23);1H.
What are the key properties of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride?
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride has a molecular weight of 509.81 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride is sourced from PubChem (CID 69229614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).