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

C29H32Cl4F2N2O12S2 — CID 23653291

IUPAC1-[(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
SMILESCC(COC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)NC(=O)C(Cl)Cl)OC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)NC(=O)C(Cl)Cl
InChIInChI=1S/C29H32Cl4F2N2O12S2/c1-15(47-29(41)49-23(21(13-35)37-27(39)25(32)33)17-6-10-19(11-7-17)51(3,44)45)14-46-28(40)48-22(20(12-34)36-26(38)24(30)31)16-4-8-18(9-5-16)50(2,42)43/h4-11,15,20-25H,12-14H2,1-3H3,(H,36,38)(H,37,39)/t15?,20-,21-,22-,23-/m1/s1
InChIKeySIBNIBZJFQBUCS-HRHZNXNESA-N
MW844.52 g/mol
LogP4.49
Rot. Bonds17

About 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

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 (PubChem CID 23653291) has the molecular formula C29H32Cl4F2N2O12S2 and a molecular weight of 844.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID23653291
Molecular FormulaC29H32Cl4F2N2O12S2
Molecular Weight844.52 g/mol
Exact Mass842.01
IUPAC Name1-[(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
SMILESCC(COC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)NC(=O)C(Cl)Cl)OC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)NC(=O)C(Cl)Cl
InChIInChI=1S/C29H32Cl4F2N2O12S2/c1-15(47-29(41)49-23(21(13-35)37-27(39)25(32)33)17-6-10-19(11-7-17)51(3,44)45)14-46-28(40)48-22(20(12-34)36-26(38)24(30)31)16-4-8-18(9-5-16)50(2,42)43/h4-11,15,20-25H,12-14H2,1-3H3,(H,36,38)(H,37,39)/t15?,20-,21-,22-,23-/m1/s1
InChIKeySIBNIBZJFQBUCS-HRHZNXNESA-N
XLogP4.49
TPSA197.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(COC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)NC(=O)C(Cl)Cl)OC(=O)O[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)NC(=O)C(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is SIBNIBZJFQBUCS-HRHZNXNESA-N. The full InChI is InChI=1S/C29H32Cl4F2N2O12S2/c1-15(47-29(41)49-23(21(13-35)37-27(39)25(32)33)17-6-10-19(11-7-17)51(3,44)45)14-46-28(40)48-22(20(12-34)36-26(38)24(30)31)16-4-8-18(9-5-16)50(2,42)43/h4-11,15,20-25H,12-14H2,1-3H3,(H,36,38)(H,37,39)/t15?,20-,21-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 844.52 g/mol, XLogP of 4.49, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23653291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).