[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate

C19H24Cl2FN3O5S — CID 138554891

IUPAC[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate
SMILESC/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24Cl2FN3O5S/c1-10(22)25(24-23-4)16-8-18(31-13-5-6-14(20)15(21)7-13)30-17(9-28-11(2)26)19(16)29-12(3)27/h5-7,10,16-19H,8-9H2,1-4H3/b24-23+/t10?,16-,17-,18-,19-/m1/s1
InChIKeyMUFLEUZFPODGNV-MTPYMYOJSA-N
MW496.39 g/mol
LogP4.68
Rot. Bonds8

About [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate (PubChem CID 138554891) has the molecular formula C19H24Cl2FN3O5S and a molecular weight of 496.39 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate
PubChem CID138554891
Molecular FormulaC19H24Cl2FN3O5S
Molecular Weight496.39 g/mol
Exact Mass495.08
IUPAC Name[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate
SMILESC/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24Cl2FN3O5S/c1-10(22)25(24-23-4)16-8-18(31-13-5-6-14(20)15(21)7-13)30-17(9-28-11(2)26)19(16)29-12(3)27/h5-7,10,16-19H,8-9H2,1-4H3/b24-23+/t10?,16-,17-,18-,19-/m1/s1
InChIKeyMUFLEUZFPODGNV-MTPYMYOJSA-N
XLogP4.68
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate (CID 138554891) is [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate is C/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is MUFLEUZFPODGNV-MTPYMYOJSA-N. The full InChI is InChI=1S/C19H24Cl2FN3O5S/c1-10(22)25(24-23-4)16-8-18(31-13-5-6-14(20)15(21)7-13)30-17(9-28-11(2)26)19(16)29-12(3)27/h5-7,10,16-19H,8-9H2,1-4H3/b24-23+/t10?,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 496.39 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138554891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).