3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid

C21H24N2O9S — CID 10310996

IUPAC3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(NC(=O)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H24N2O9S/c1-29-14-10-18(31-3)15(19(11-14)32-4)7-8-33(27,28)23-13-5-6-17(30-2)16(9-13)22-20(24)12-21(25)26/h5-11,23H,12H2,1-4H3,(H,22,24)(H,25,26)/b8-7+
InChIKeyPIAIITXSGJTNRN-BQYQJAHWSA-N
MW480.50 g/mol
LogP2.55
Rot. Bonds11

About 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid

3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid (PubChem CID 10310996) has the molecular formula C21H24N2O9S and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
PubChem CID10310996
Molecular FormulaC21H24N2O9S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Name3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(NC(=O)CC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H24N2O9S/c1-29-14-10-18(31-3)15(19(11-14)32-4)7-8-33(27,28)23-13-5-6-17(30-2)16(9-13)22-20(24)12-21(25)26/h5-11,23H,12H2,1-4H3,(H,22,24)(H,25,26)/b8-7+
InChIKeyPIAIITXSGJTNRN-BQYQJAHWSA-N
XLogP2.55
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid with MolForge

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Related Compounds

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
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenyl]-3,5-dinitrobenzamide
CID 173063036
4-[2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]phenoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 67102488
ethyl (E)-4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]but-2-enoate;molecular hydrogen
CID 145244680
(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519291
(E)-N-[3-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519478
[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
(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745325
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid (CID 10310996) is 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(NC(=O)CC(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid?
The InChIKey is PIAIITXSGJTNRN-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24N2O9S/c1-29-14-10-18(31-3)15(19(11-14)32-4)7-8-33(27,28)23-13-5-6-17(30-2)16(9-13)22-20(24)12-21(25)26/h5-11,23H,12H2,1-4H3,(H,22,24)(H,25,26)/b8-7+.
What are the key properties of 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid?
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid has a molecular weight of 480.50 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylamino]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 10310996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).