[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate

C16H19BrCl2FNO5S — CID 68803004

IUPAC[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
SMILESCS(=O)(=O)c1ccc(C(F)C(COC(=O)CCCBr)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H19BrCl2FNO5S/c1-27(24,25)11-6-4-10(5-7-11)14(20)12(21-16(23)15(18)19)9-26-13(22)3-2-8-17/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyJZUZQIBXMSCHQN-UHFFFAOYSA-N
MW507.21 g/mol
LogP3.11
Rot. Bonds10

About [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate

[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate (PubChem CID 68803004) has the molecular formula C16H19BrCl2FNO5S and a molecular weight of 507.21 g/mol. Its IUPAC name is [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate.

Molecular Properties

Compound Name[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
PubChem CID68803004
Molecular FormulaC16H19BrCl2FNO5S
Molecular Weight507.21 g/mol
Exact Mass504.95
IUPAC Name[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
SMILESCS(=O)(=O)c1ccc(C(F)C(COC(=O)CCCBr)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H19BrCl2FNO5S/c1-27(24,25)11-6-4-10(5-7-11)14(20)12(21-16(23)15(18)19)9-26-13(22)3-2-8-17/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyJZUZQIBXMSCHQN-UHFFFAOYSA-N
XLogP3.11
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89266041
CID 89266041
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
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
[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
CID 91608812
[(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
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-aminoacetyl)amino]acetate
CID 24990301
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
CID 69229614
[2-[(2,2-dichloroacetyl)amino]-2-[5-fluoro-3-(4-methylsulfonylphenyl)pentan-2-yl]oxyethyl] hydrogen carbonate
CID 67365142
2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
CID 21119441

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate?
The IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate (CID 68803004) is [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate.
What is the SMILES notation for [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate?
The canonical SMILES for [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate is CS(=O)(=O)c1ccc(C(F)C(COC(=O)CCCBr)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate?
The InChIKey is JZUZQIBXMSCHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrCl2FNO5S/c1-27(24,25)11-6-4-10(5-7-11)14(20)12(21-16(23)15(18)19)9-26-13(22)3-2-8-17/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,21,23).
What are the key properties of [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate?
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate has a molecular weight of 507.21 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate is sourced from PubChem (CID 68803004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).