4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol

C21H23F3N2O4S — CID 145129019

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol
SMILESCc1ccc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-10-2-4-12(5-3-10)31-21-20(29)18(19(28)16(9-27)30-21)26-8-15(25)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,26-29H,9,25H2,1H3/b15-8-
InChIKeySQAMCTOPFDLLQA-NVNXTCNLSA-N
MW456.49 g/mol
LogP1.86
Rot. Bonds6

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol (PubChem CID 145129019) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol
PubChem CID145129019
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol
SMILESCc1ccc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-10-2-4-12(5-3-10)31-21-20(29)18(19(28)16(9-27)30-21)26-8-15(25)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,26-29H,9,25H2,1H3/b15-8-
InChIKeySQAMCTOPFDLLQA-NVNXTCNLSA-N
XLogP1.86
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.86
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-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol (CID 145129019) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol is Cc1ccc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)cc1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol?
The InChIKey is SQAMCTOPFDLLQA-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-10-2-4-12(5-3-10)31-21-20(29)18(19(28)16(9-27)30-21)26-8-15(25)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,26-29H,9,25H2,1H3/b15-8-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol has a molecular weight of 456.49 g/mol, XLogP of 1.86, 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-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,5-diol is sourced from PubChem (CID 145129019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).