[(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

C24H27Cl4F2N2O10PS2 — CID 72946955

IUPAC[(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
SMILESCS(=O)(=O)c1ccc([C@@H](OP(=O)(O)O[C@@H](c2ccc(S(C)(=O)=O)cc2)[C@H](CF)NC(=O)C(Cl)Cl)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C24H27Cl4F2N2O10PS2/c1-44(37,38)15-7-3-13(4-8-15)19(17(11-29)31-23(33)21(25)26)41-43(35,36)42-20(18(12-30)32-24(34)22(27)28)14-5-9-16(10-6-14)45(2,39)40/h3-10,17-22H,11-12H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t17-,18+,19-,20+
InChIKeyMMCXVSMXDYOAKM-FGYAAKKASA-N
MW778.40 g/mol
LogP3.93
Rot. Bonds16

About [(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

[(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 (PubChem CID 72946955) has the molecular formula C24H27Cl4F2N2O10PS2 and a molecular weight of 778.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID72946955
Molecular FormulaC24H27Cl4F2N2O10PS2
Molecular Weight778.40 g/mol
Exact Mass775.96
IUPAC Name[(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
SMILESCS(=O)(=O)c1ccc([C@@H](OP(=O)(O)O[C@@H](c2ccc(S(C)(=O)=O)cc2)[C@H](CF)NC(=O)C(Cl)Cl)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C24H27Cl4F2N2O10PS2/c1-44(37,38)15-7-3-13(4-8-15)19(17(11-29)31-23(33)21(25)26)41-43(35,36)42-20(18(12-30)32-24(34)22(27)28)14-5-9-16(10-6-14)45(2,39)40/h3-10,17-22H,11-12H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t17-,18+,19-,20+
InChIKeyMMCXVSMXDYOAKM-FGYAAKKASA-N
XLogP3.93
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.40
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CS(=O)(=O)c1ccc([C@@H](OP(=O)(O)O[C@@H](c2ccc(S(C)(=O)=O)cc2)[C@H](CF)NC(=O)C(Cl)Cl)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [(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?
The InChIKey is MMCXVSMXDYOAKM-FGYAAKKASA-N. The full InChI is InChI=1S/C24H27Cl4F2N2O10PS2/c1-44(37,38)15-7-3-13(4-8-15)19(17(11-29)31-23(33)21(25)26)41-43(35,36)42-20(18(12-30)32-24(34)22(27)28)14-5-9-16(10-6-14)45(2,39)40/h3-10,17-22H,11-12H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t17-,18+,19-,20+.
What are the key properties of [(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?
[(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 has a molecular weight of 778.40 g/mol, XLogP of 3.93, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 72946955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).