4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide

C22H25NO7S — CID 69486170

IUPAC4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
SMILESCOc1cccc(OC)c1C=CNS(=O)(=O)CC(=O)C=Cc1c(OC)cccc1OC
InChIInChI=1S/C22H25NO7S/c1-27-19-7-5-8-20(28-2)17(19)12-11-16(24)15-31(25,26)23-14-13-18-21(29-3)9-6-10-22(18)30-4/h5-14,23H,15H2,1-4H3
InChIKeyMMRGDEZYZXVWDA-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.89
Rot. Bonds11

About 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide

4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide (PubChem CID 69486170) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
PubChem CID69486170
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
SMILESCOc1cccc(OC)c1C=CNS(=O)(=O)CC(=O)C=Cc1c(OC)cccc1OC
InChIInChI=1S/C22H25NO7S/c1-27-19-7-5-8-20(28-2)17(19)12-11-16(24)15-31(25,26)23-14-13-18-21(29-3)9-6-10-22(18)30-4/h5-14,23H,15H2,1-4H3
InChIKeyMMRGDEZYZXVWDA-UHFFFAOYSA-N
XLogP2.89
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480438
(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123367153
4-(4-methoxy-3-nitrophenyl)-N-[2-(4-methoxy-3-nitrophenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 173173903
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
2-[(1E,4E)-5-(2,6-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-3-methoxybenzaldehyde
CID 126587171
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(Z)-3-(2,6-dimethoxyphenyl)-N-[1-(2,6-dimethoxyphenyl)ethenylsulfonyl]prop-2-enamide
CID 67287109
methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
CID 19598060

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide (CID 69486170) is 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide is COc1cccc(OC)c1C=CNS(=O)(=O)CC(=O)C=Cc1c(OC)cccc1OC.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
The InChIKey is MMRGDEZYZXVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-27-19-7-5-8-20(28-2)17(19)12-11-16(24)15-31(25,26)23-14-13-18-21(29-3)9-6-10-22(18)30-4/h5-14,23H,15H2,1-4H3.
What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide?
4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide has a molecular weight of 447.51 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide is sourced from PubChem (CID 69486170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).