2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid

C21H25NO9S2 — CID 68562399

IUPAC2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
SMILESCOc1cc(OC)c(C=CS(=O)Cc2ccc(OC)c(NS(=O)(=O)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO9S2/c1-28-15-10-19(30-3)16(20(11-15)31-4)7-8-32(25)12-14-5-6-18(29-2)17(9-14)22-33(26,27)13-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)
InChIKeyIJBKZZIOXYBWRQ-UHFFFAOYSA-N
MW499.56 g/mol
LogP2.47
Rot. Bonds12

About 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid

2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid (PubChem CID 68562399) has the molecular formula C21H25NO9S2 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
PubChem CID68562399
Molecular FormulaC21H25NO9S2
Molecular Weight499.56 g/mol
Exact Mass499.10
IUPAC Name2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
SMILESCOc1cc(OC)c(C=CS(=O)Cc2ccc(OC)c(NS(=O)(=O)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO9S2/c1-28-15-10-19(30-3)16(20(11-15)31-4)7-8-32(25)12-14-5-6-18(29-2)17(9-14)22-33(26,27)13-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)
InChIKeyIJBKZZIOXYBWRQ-UHFFFAOYSA-N
XLogP2.47
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid with MolForge

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Related Compounds

2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772
4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
CID 11295573
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102457
2-[(2,4-dimethoxyphenyl)sulfamoyl]acetic acid
CID 28774020
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid (CID 68562399) is 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid is COc1cc(OC)c(C=CS(=O)Cc2ccc(OC)c(NS(=O)(=O)CC(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid?
The InChIKey is IJBKZZIOXYBWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO9S2/c1-28-15-10-19(30-3)16(20(11-15)31-4)7-8-32(25)12-14-5-6-18(29-2)17(9-14)22-33(26,27)13-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24).
What are the key properties of 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid?
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid has a molecular weight of 499.56 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 68562399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).