[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate

C25H28N2O8S — CID 77278786

IUPAC[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(OC(=O)CN3C=CC=CC3)c2)c(OC)c1
InChIInChI=1S/C25H28N2O8S/c1-31-19-15-22(33-3)20(23(16-19)34-4)10-13-36(29,30)26-18-8-9-21(32-2)24(14-18)35-25(28)17-27-11-6-5-7-12-27/h5-11,13-16,26H,12,17H2,1-4H3
InChIKeyQKSNXIOKVAQRQC-UHFFFAOYSA-N
MW516.57 g/mol
LogP3.42
Rot. Bonds11

About [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate

[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate (PubChem CID 77278786) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate.

Molecular Properties

Compound Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate
PubChem CID77278786
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(OC(=O)CN3C=CC=CC3)c2)c(OC)c1
InChIInChI=1S/C25H28N2O8S/c1-31-19-15-22(33-3)20(23(16-19)34-4)10-13-36(29,30)26-18-8-9-21(32-2)24(14-18)35-25(28)17-27-11-6-5-7-12-27/h5-11,13-16,26H,12,17H2,1-4H3
InChIKeyQKSNXIOKVAQRQC-UHFFFAOYSA-N
XLogP3.42
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl]-2-(2H-pyridin-1-yl)acetic acid
CID 67102965
4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 67102488
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl] 2,2,2-trifluoroacetate
CID 67102628
2,2-difluoro-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenoxy]-3-oxopropanoic acid
CID 67102910
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
2-chloro-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl]acetamide
CID 10151889
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
CID 10310996
N-(3-amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide;(2S)-2,6-diaminohexanamide
CID 67318094
[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]-2-oxoethyl] acetate
CID 67319141
(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745325
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 11364616

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate?
The IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate (CID 77278786) is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate.
What is the SMILES notation for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate?
The canonical SMILES for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate is COc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(OC(=O)CN3C=CC=CC3)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate?
The InChIKey is QKSNXIOKVAQRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-31-19-15-22(33-3)20(23(16-19)34-4)10-13-36(29,30)26-18-8-9-21(32-2)24(14-18)35-25(28)17-27-11-6-5-7-12-27/h5-11,13-16,26H,12,17H2,1-4H3.
What are the key properties of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate?
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate has a molecular weight of 516.57 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl] 2-(2H-pyridin-1-yl)acetate is sourced from PubChem (CID 77278786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).