4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C20H19BrF4N2O4S — CID 145128899

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2cc(Br)ccc2F)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H19BrF4N2O4S/c21-9-1-2-10(22)15(5-9)32-20-19(30)17(18(29)14(7-28)31-20)27-6-13(26)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,27-30H,7,26H2/b13-6-
InChIKeyVSJHSESCWNPYSG-MLPAPPSSSA-N
MW539.35 g/mol
LogP2.45
Rot. Bonds6

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128899) has the molecular formula C20H19BrF4N2O4S and a molecular weight of 539.35 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128899
Molecular FormulaC20H19BrF4N2O4S
Molecular Weight539.35 g/mol
Exact Mass538.02
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2cc(Br)ccc2F)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H19BrF4N2O4S/c21-9-1-2-10(22)15(5-9)32-20-19(30)17(18(29)14(7-28)31-20)27-6-13(26)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,27-30H,7,26H2/b13-6-
InChIKeyVSJHSESCWNPYSG-MLPAPPSSSA-N
XLogP2.45
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.35
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145128899) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2cc(Br)ccc2F)C1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is VSJHSESCWNPYSG-MLPAPPSSSA-N. The full InChI is InChI=1S/C20H19BrF4N2O4S/c21-9-1-2-10(22)15(5-9)32-20-19(30)17(18(29)14(7-28)31-20)27-6-13(26)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,27-30H,7,26H2/b13-6-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 539.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).