(2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol

C21H22Cl2F3N3O4S — CID 152858389

IUPAC(2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol
SMILESCNN/C(=C\NC1C(O)[C@@H](Sc2ccc(Cl)cc2Cl)OC(CO)[C@@H]1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H22Cl2F3N3O4S/c1-27-29-14(9-4-12(24)17(26)13(25)5-9)7-28-18-19(31)15(8-30)33-21(20(18)32)34-16-3-2-10(22)6-11(16)23/h2-7,15,18-21,27-32H,8H2,1H3/b14-7-/t15?,18?,19-,20?,21+/m0/s1
InChIKeyTXAOUWLSBMIGCW-BUPZGMACSA-N
MW540.39 g/mol
LogP2.62
Rot. Bonds8

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

(2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol (PubChem CID 152858389) has the molecular formula C21H22Cl2F3N3O4S and a molecular weight of 540.39 g/mol. Its IUPAC name is (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol
PubChem CID152858389
Molecular FormulaC21H22Cl2F3N3O4S
Molecular Weight540.39 g/mol
Exact Mass539.07
IUPAC Name(2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol
SMILESCNN/C(=C\NC1C(O)[C@@H](Sc2ccc(Cl)cc2Cl)OC(CO)[C@@H]1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H22Cl2F3N3O4S/c1-27-29-14(9-4-12(24)17(26)13(25)5-9)7-28-18-19(31)15(8-30)33-21(20(18)32)34-16-3-2-10(22)6-11(16)23/h2-7,15,18-21,27-32H,8H2,1H3/b14-7-/t15?,18?,19-,20?,21+/m0/s1
InChIKeyTXAOUWLSBMIGCW-BUPZGMACSA-N
XLogP2.62
TPSA106.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol?
The IUPAC name of (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol (CID 152858389) is (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol.
What is the SMILES notation for (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol?
The canonical SMILES for (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol is CNN/C(=C\NC1C(O)[C@@H](Sc2ccc(Cl)cc2Cl)OC(CO)[C@@H]1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol?
The InChIKey is TXAOUWLSBMIGCW-BUPZGMACSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O4S/c1-27-29-14(9-4-12(24)17(26)13(25)5-9)7-28-18-19(31)15(8-30)33-21(20(18)32)34-16-3-2-10(22)6-11(16)23/h2-7,15,18-21,27-32H,8H2,1H3/b14-7-/t15?,18?,19-,20?,21+/m0/s1.
What are the key properties of (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol?
(2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol has a molecular weight of 540.39 g/mol, XLogP of 2.62, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(2,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[[(Z)-2-(2-methylhydrazinyl)-2-(3,4,5-trifluorophenyl)ethenyl]amino]oxane-3,5-diol is sourced from PubChem (CID 152858389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).