3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide

C21H23N3O5S — CID 100508329

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C21H23N3O5S/c1-29-19-9-8-17(14-18(19)24-20(25)10-11-21(24)26)30(27,28)22-15-4-6-16(7-5-15)23-12-2-3-13-23/h4-9,14,22H,2-3,10-13H2,1H3
InChIKeyVLRGCLJMMJKQIP-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.75
Rot. Bonds6

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide (PubChem CID 100508329) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
PubChem CID100508329
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C21H23N3O5S/c1-29-19-9-8-17(14-18(19)24-20(25)10-11-21(24)26)30(27,28)22-15-4-6-16(7-5-15)23-12-2-3-13-23/h4-9,14,22H,2-3,10-13H2,1H3
InChIKeyVLRGCLJMMJKQIP-UHFFFAOYSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100637490
N-(3,4-dimethoxyphenyl)-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853558
2-methoxy-N-methyl-5-[(4-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 100513018
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide
CID 100512511
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46763903
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100539406
3-iodo-4-methoxy-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 100520095
N-cyclooctyl-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100608093
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 112985765
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
3,4-dimethoxy-N-[4-(4-methoxypiperidin-1-yl)phenyl]benzenesulfonamide
CID 90595972

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide (CID 100508329) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
The InChIKey is VLRGCLJMMJKQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-29-19-9-8-17(14-18(19)24-20(25)10-11-21(24)26)30(27,28)22-15-4-6-16(7-5-15)23-12-2-3-13-23/h4-9,14,22H,2-3,10-13H2,1H3.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide?
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.75, 6 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-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 100508329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).