(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol

C15H20Cl2FN3O3S — CID 138554893

IUPAC(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol
SMILESC/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H20Cl2FN3O3S/c1-8(18)21(20-19-2)12-6-14(24-13(7-22)15(12)23)25-9-3-4-10(16)11(17)5-9/h3-5,8,12-15,22-23H,6-7H2,1-2H3/b20-19+/t8?,12-,13-,14-,15-/m1/s1
InChIKeyYGTAAAUVJZXZAR-SRRBMKRHSA-N
MW412.31 g/mol
LogP3.54
Rot. Bonds6

About (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol

(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 138554893) has the molecular formula C15H20Cl2FN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol
PubChem CID138554893
Molecular FormulaC15H20Cl2FN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.06
IUPAC Name(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol
SMILESC/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H20Cl2FN3O3S/c1-8(18)21(20-19-2)12-6-14(24-13(7-22)15(12)23)25-9-3-4-10(16)11(17)5-9/h3-5,8,12-15,22-23H,6-7H2,1-2H3/b20-19+/t8?,12-,13-,14-,15-/m1/s1
InChIKeyYGTAAAUVJZXZAR-SRRBMKRHSA-N
XLogP3.54
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R,4S,5R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 122468184
[(2R,3R,4R,6R)-3-acetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]oxan-2-yl]methyl acetate
CID 138554891
(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138577361
(2R,3R,4S,5R,6R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 165175299
(2R,3R,4S,5R,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
CID 165175366
(3R,4S,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
CID 166587106
(2R,5R)-4-azido-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 173733885
1-[(3R,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-3-methoxy-5-(2,2,2-trifluoroethoxy)oxan-2-yl]ethanol
CID 173909977
(3R,6R)-4-azido-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-(2,2,2-trifluoroethoxy)oxan-3-ol
CID 174038494
(2R,3R,4S,5R,6R)-4-azido-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 138544232
(2R,3R,5R,6R)-4-azido-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 138555103
2-(3,4-Dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(methylamino)oxane-3,5-diol
CID 156031099

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol (CID 138554893) is (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol is C/N=N/N(C(C)F)[C@@H]1C[C@@H](Sc2ccc(Cl)c(Cl)c2)O[C@H](CO)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is YGTAAAUVJZXZAR-SRRBMKRHSA-N. The full InChI is InChI=1S/C15H20Cl2FN3O3S/c1-8(18)21(20-19-2)12-6-14(24-13(7-22)15(12)23)25-9-3-4-10(16)11(17)5-9/h3-5,8,12-15,22-23H,6-7H2,1-2H3/b20-19+/t8?,12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol?
(2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 412.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-6-(3,4-dichlorophenyl)sulfanyl-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 138554893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).