sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate

C16H17Cl2FNNaO7S — CID 25104465

IUPACsodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
SMILESCS(=O)(=O)c1ccc(C(OC(=O)CCC(=O)[O-])[C@@H](CF)NC(=O)C(Cl)Cl)cc1.[Na+]
InChIInChI=1S/C16H18Cl2FNO7S.Na/c1-28(25,26)10-4-2-9(3-5-10)14(27-13(23)7-6-12(21)22)11(8-19)20-16(24)15(17)18;/h2-5,11,14-15H,6-8H2,1H3,(H,20,24)(H,21,22);/q;+1/p-1/t11-,14?;/m1./s1
InChIKeyGNTCRYGLFDXASQ-JEVWNTBDSA-M
MW480.27 g/mol
LogP-2.53
Rot. Bonds10

About sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate

sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate (PubChem CID 25104465) has the molecular formula C16H17Cl2FNNaO7S and a molecular weight of 480.27 g/mol. Its IUPAC name is sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
PubChem CID25104465
Molecular FormulaC16H17Cl2FNNaO7S
Molecular Weight480.27 g/mol
Exact Mass479.00
IUPAC Namesodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate
SMILESCS(=O)(=O)c1ccc(C(OC(=O)CCC(=O)[O-])[C@@H](CF)NC(=O)C(Cl)Cl)cc1.[Na+]
InChIInChI=1S/C16H18Cl2FNO7S.Na/c1-28(25,26)10-4-2-9(3-5-10)14(27-13(23)7-6-12(21)22)11(8-19)20-16(24)15(17)18;/h2-5,11,14-15H,6-8H2,1H3,(H,20,24)(H,21,22);/q;+1/p-1/t11-,14?;/m1./s1
InChIKeyGNTCRYGLFDXASQ-JEVWNTBDSA-M
XLogP-2.53
TPSA129.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate 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

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] 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
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] [(1S,2R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] hydrogen phosphate
CID 72946955
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 3-(methylamino)propyl carbonate;hydrochloride
CID 69229614
CID 89266041
CID 89266041
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-[4-(fluoromethylsulfonyl)phenyl]-1-hydroperoxypropan-2-yl]acetamide
CID 89279159
[(4R,5S)-5-[(2,2-dichloroacetyl)amino]-6-fluoro-4-(4-methylsulfonylphenyl)hexyl] hydrogen carbonate
CID 91608812
[2-[(2,2-dichloroacetyl)amino]-3-fluoro-3-(4-methylsulfonylphenyl)propyl] 4-bromobutanoate
CID 68803004
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
CID 122659375
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate?
The IUPAC name of sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate (CID 25104465) is sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate?
The canonical SMILES for sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate is CS(=O)(=O)c1ccc(C(OC(=O)CCC(=O)[O-])[C@@H](CF)NC(=O)C(Cl)Cl)cc1.[Na+].
What is the InChIKey of sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate?
The InChIKey is GNTCRYGLFDXASQ-JEVWNTBDSA-M. The full InChI is InChI=1S/C16H18Cl2FNO7S.Na/c1-28(25,26)10-4-2-9(3-5-10)14(27-13(23)7-6-12(21)22)11(8-19)20-16(24)15(17)18;/h2-5,11,14-15H,6-8H2,1H3,(H,20,24)(H,21,22);/q;+1/p-1/t11-,14?;/m1./s1.
What are the key properties of sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate?
sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate has a molecular weight of 480.27 g/mol, XLogP of -2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoate is sourced from PubChem (CID 25104465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).