4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

C22H25ClF2N2O4S — CID 145128890

IUPAC4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(SCc3ccc(Cl)cc3)C2O)cc(F)c1F
InChIInChI=1S/C22H25ClF2N2O4S/c1-11-6-13(7-15(24)18(11)25)16(26)8-27-19-20(29)17(9-28)31-22(21(19)30)32-10-12-2-4-14(23)5-3-12/h2-8,17,19-22,27-30H,9-10,26H2,1H3/b16-8-
InChIKeyWAESMKDFQRJHBP-PXNMLYILSA-N
MW486.97 g/mol
LogP2.51
Rot. Bonds7

About 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128890) has the molecular formula C22H25ClF2N2O4S and a molecular weight of 486.97 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128890
Molecular FormulaC22H25ClF2N2O4S
Molecular Weight486.97 g/mol
Exact Mass486.12
IUPAC Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(SCc3ccc(Cl)cc3)C2O)cc(F)c1F
InChIInChI=1S/C22H25ClF2N2O4S/c1-11-6-13(7-15(24)18(11)25)16(26)8-27-19-20(29)17(9-28)31-22(21(19)30)32-10-12-2-4-14(23)5-3-12/h2-8,17,19-22,27-30H,9-10,26H2,1H3/b16-8-
InChIKeyWAESMKDFQRJHBP-PXNMLYILSA-N
XLogP2.51
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)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 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 145128890) is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1cc(/C(N)=C/NC2C(O)C(CO)OC(SCc3ccc(Cl)cc3)C2O)cc(F)c1F.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is WAESMKDFQRJHBP-PXNMLYILSA-N. The full InChI is InChI=1S/C22H25ClF2N2O4S/c1-11-6-13(7-15(24)18(11)25)16(26)8-27-19-20(29)17(9-28)31-22(21(19)30)32-10-12-2-4-14(23)5-3-12/h2-8,17,19-22,27-30H,9-10,26H2,1H3/b16-8-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 486.97 g/mol, XLogP of 2.51, 7 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-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).