2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid

C25H27NO9S2 — CID 87269861

IUPAC2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2cc(S(=O)(=O)O)c(-c3ccccc3OC)cc2C)c(OC)c1
InChIInChI=1S/C25H27NO9S2/c1-16-12-20(18-8-6-7-9-22(18)33-3)25(37(29,30)31)15-21(16)26-36(27,28)11-10-19-23(34-4)13-17(32-2)14-24(19)35-5/h6-15,26H,1-5H3,(H,29,30,31)/b11-10+
InChIKeyIMRCCMCPVOFEIC-ZHACJKMWSA-N
MW549.62 g/mol
LogP4.36
Rot. Bonds10

About 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid

2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid (PubChem CID 87269861) has the molecular formula C25H27NO9S2 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid
PubChem CID87269861
Molecular FormulaC25H27NO9S2
Molecular Weight549.62 g/mol
Exact Mass549.11
IUPAC Name2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2cc(S(=O)(=O)O)c(-c3ccccc3OC)cc2C)c(OC)c1
InChIInChI=1S/C25H27NO9S2/c1-16-12-20(18-8-6-7-9-22(18)33-3)25(37(29,30)31)15-21(16)26-36(27,28)11-10-19-23(34-4)13-17(32-2)14-24(19)35-5/h6-15,26H,1-5H3,(H,29,30,31)/b11-10+
InChIKeyIMRCCMCPVOFEIC-ZHACJKMWSA-N
XLogP4.36
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid with MolForge

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Related Compounds

2-(2-methoxyphenyl)-4-methyl-5-(sulfonylmethyl)benzenesulfonic acid
CID 87703391
N-(2-amino-4-methoxyphenyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 67317738
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
4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid
CID 173046610
2-chloro-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]phenyl]acetamide
CID 10151889
(E)-2-(2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745323
(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745325
(E)-N-(1H-pyrazol-5-yl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 18772364
(E)-N-[3-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519478
ethyl (E)-4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]but-2-enoate;molecular hydrogen
CID 145244680
[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]-2-oxoethyl] acetate
CID 67319141

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid (CID 87269861) is 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Nc2cc(S(=O)(=O)O)c(-c3ccccc3OC)cc2C)c(OC)c1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid?
The InChIKey is IMRCCMCPVOFEIC-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H27NO9S2/c1-16-12-20(18-8-6-7-9-22(18)33-3)25(37(29,30)31)15-21(16)26-36(27,28)11-10-19-23(34-4)13-17(32-2)14-24(19)35-5/h6-15,26H,1-5H3,(H,29,30,31)/b11-10+.
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid?
2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid has a molecular weight of 549.62 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 87269861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).