4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide

C24H27N3O4S — CID 110572820

IUPAC4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H27N3O4S/c1-16-3-7-19(8-4-16)21-22(26-13-11-17(2)12-14-26)24(29)27(23(21)28)15-18-5-9-20(10-6-18)32(25,30)31/h3-10,17H,11-15H2,1-2H3,(H2,25,30,31)
InChIKeyITUYLVYMVWXGAL-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.65
Rot. Bonds5

About 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide

4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide (PubChem CID 110572820) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
PubChem CID110572820
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
SMILESCc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H27N3O4S/c1-16-3-7-19(8-4-16)21-22(26-13-11-17(2)12-14-26)24(29)27(23(21)28)15-18-5-9-20(10-6-18)32(25,30)31/h3-10,17H,11-15H2,1-2H3,(H2,25,30,31)
InChIKeyITUYLVYMVWXGAL-UHFFFAOYSA-N
XLogP2.65
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110572821
4-[[3-(4-methylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110572823
1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576409
4-[[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]methyl]benzenesulfonamide
CID 110559840
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572162
1-(2-methoxyethyl)-3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110572522
4-[2-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]ethyl]benzenesulfonamide
CID 110560003
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998
4-[2-(2,5-dioxo-3-phenyl-4-piperidin-1-ylpyrrol-1-yl)ethyl]benzenesulfonamide
CID 110560001
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110542915
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide (CID 110572820) is 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide is Cc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
The InChIKey is ITUYLVYMVWXGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16-3-7-19(8-4-16)21-22(26-13-11-17(2)12-14-26)24(29)27(23(21)28)15-18-5-9-20(10-6-18)32(25,30)31/h3-10,17H,11-15H2,1-2H3,(H2,25,30,31).
What are the key properties of 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110572820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).