[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate

C20H20F3NO8S — CID 67102628

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H20F3NO8S/c1-28-13-10-16(30-3)14(17(11-13)31-4)7-8-33(26,27)24-12-5-6-15(29-2)18(9-12)32-19(25)20(21,22)23/h5-11,24H,1-4H3/b8-7+
InChIKeyJUJJZWKIPMWPQT-BQYQJAHWSA-N
MW491.44 g/mol
LogP3.60
Rot. Bonds9

About [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67102628) has the molecular formula C20H20F3NO8S and a molecular weight of 491.44 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
PubChem CID67102628
Molecular FormulaC20H20F3NO8S
Molecular Weight491.44 g/mol
Exact Mass491.09
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H20F3NO8S/c1-28-13-10-16(30-3)14(17(11-13)31-4)7-8-33(26,27)24-12-5-6-15(29-2)18(9-12)32-19(25)20(21,22)23/h5-11,24H,1-4H3/b8-7+
InChIKeyJUJJZWKIPMWPQT-BQYQJAHWSA-N
XLogP3.60
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid
CID 67102910
4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 67102488
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate
CID 77278786
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
CID 10310996
2-chloro-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl]acetamide
CID 10151889
[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]-2-oxoethyl] acetate
CID 67319141
(E)-N-[3-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519478
(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745325
N-(3-amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide;(2S)-2,6-diaminohexanamide
CID 67318094
(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519291
N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl]-3,5-dinitrobenzamide
CID 173063036

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate (CID 67102628) is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate is COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(OC(=O)C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is JUJJZWKIPMWPQT-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20F3NO8S/c1-28-13-10-16(30-3)14(17(11-13)31-4)7-8-33(26,27)24-12-5-6-15(29-2)18(9-12)32-19(25)20(21,22)23/h5-11,24H,1-4H3/b8-7+.
What are the key properties of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate?
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 491.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67102628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).