4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

C22H24ClF3N2O4S — CID 145128936

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(SCCc2cccc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H24ClF3N2O4S/c23-13-3-1-2-11(6-13)4-5-33-22-21(31)19(20(30)17(10-29)32-22)28-9-16(27)12-7-14(24)18(26)15(25)8-12/h1-3,6-9,17,19-22,28-31H,4-5,10,27H2/b16-9-
InChIKeyIYHHBSHYVYFDCA-SXGWCWSVSA-N
MW504.96 g/mol
LogP2.39
Rot. Bonds8

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128936) has the molecular formula C22H24ClF3N2O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128936
Molecular FormulaC22H24ClF3N2O4S
Molecular Weight504.96 g/mol
Exact Mass504.11
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(SCCc2cccc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H24ClF3N2O4S/c23-13-3-1-2-11(6-13)4-5-33-22-21(31)19(20(30)17(10-29)32-22)28-9-16(27)12-7-14(24)18(26)15(25)8-12/h1-3,6-9,17,19-22,28-31H,4-5,10,27H2/b16-9-
InChIKeyIYHHBSHYVYFDCA-SXGWCWSVSA-N
XLogP2.39
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 52.39
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-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 145128936) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(SCCc2cccc(Cl)c2)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-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is IYHHBSHYVYFDCA-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4S/c23-13-3-1-2-11(6-13)4-5-33-22-21(31)19(20(30)17(10-29)32-22)28-9-16(27)12-7-14(24)18(26)15(25)8-12/h1-3,6-9,17,19-22,28-31H,4-5,10,27H2/b16-9-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 504.96 g/mol, XLogP of 2.39, 8 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-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).