3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide

C20H20N2O6S — CID 100608324

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
SMILESC=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1
InChIInChI=1S/C20H20N2O6S/c1-3-11-28-15-6-4-5-14(12-15)21-29(25,26)16-7-8-18(27-2)17(13-16)22-19(23)9-10-20(22)24/h3-8,12-13,21H,1,9-11H2,2H3
InChIKeyYLTWSTOFHKZDAZ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.71
Rot. Bonds8

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide (PubChem CID 100608324) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
PubChem CID100608324
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
SMILESC=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1
InChIInChI=1S/C20H20N2O6S/c1-3-11-28-15-6-4-5-14(12-15)21-29(25,26)16-7-8-18(27-2)17(13-16)22-19(23)9-10-20(22)24/h3-8,12-13,21H,1,9-11H2,2H3
InChIKeyYLTWSTOFHKZDAZ-UHFFFAOYSA-N
XLogP2.71
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 94664257
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 100508329
N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100637490
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 133235289
N-cyclooctyl-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100608093
N-(3,4-dimethoxyphenyl)-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853558
ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate
CID 100672822
4-methoxy-N-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284103
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100758452

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide (CID 100608324) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide is C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
The InChIKey is YLTWSTOFHKZDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-11-28-15-6-4-5-14(12-15)21-29(25,26)16-7-8-18(27-2)17(13-16)22-19(23)9-10-20(22)24/h3-8,12-13,21H,1,9-11H2,2H3.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 100608324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).