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

C21H23F3N2O4S — CID 145128878

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol
SMILESCc1cccc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)c1
InChIInChI=1S/C21H23F3N2O4S/c1-10-3-2-4-12(5-10)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-
InChIKeyBNVWFTXJAKCYEA-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-(3-methylphenyl)sulfanyloxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol (PubChem CID 145128878) 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-(3-methylphenyl)sulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol
PubChem CID145128878
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-(3-methylphenyl)sulfanyloxane-3,5-diol
SMILESCc1cccc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)c1
InChIInChI=1S/C21H23F3N2O4S/c1-10-3-2-4-12(5-10)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-
InChIKeyBNVWFTXJAKCYEA-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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Related Compounds

(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 122443545
(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
CID 122468082
3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122468085
2-[(4S)-4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-hydrazinyl-3-methylbut-1-enyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
CID 129143377
4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-[2-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-1-(1,3-dihydroxybutan-2-yloxy)ethyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261748
2-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-6-(hydroxymethyl)oxane-3,5-diol
CID 134177071
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol
CID 145128852
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145128876
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145128877
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145128886
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145128888
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145128889

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol (CID 145128878) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-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-(3-methylphenyl)sulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol is Cc1cccc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-methylphenyl)sulfanyloxane-3,5-diol?
The InChIKey is BNVWFTXJAKCYEA-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-10-3-2-4-12(5-10)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-(3-methylphenyl)sulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-(3-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-(3-methylphenyl)sulfanyloxane-3,5-diol is sourced from PubChem (CID 145128878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).