4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide

C23H26N4O4S — CID 110550263

IUPAC4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1C
InChIInChI=1S/C23H26N4O4S/c1-15-4-5-17(14-16(15)2)20-21(26-12-10-25(3)11-13-26)23(29)27(22(20)28)18-6-8-19(9-7-18)32(24,30)31/h4-9,14H,10-13H2,1-3H3,(H2,24,30,31)
InChIKeyVVDCAXWJRVCXAK-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.48
Rot. Bonds4

About 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide

4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide (PubChem CID 110550263) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide
PubChem CID110550263
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1C
InChIInChI=1S/C23H26N4O4S/c1-15-4-5-17(14-16(15)2)20-21(26-12-10-25(3)11-13-26)23(29)27(22(20)28)18-6-8-19(9-7-18)32(24,30)31/h4-9,14H,10-13H2,1-3H3,(H2,24,30,31)
InChIKeyVVDCAXWJRVCXAK-UHFFFAOYSA-N
XLogP1.48
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233
1-(2,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110550918
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574028
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1-cyclooctyl-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549121
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549682
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110550688
1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550566

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide (CID 110550263) is 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide is Cc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide?
The InChIKey is VVDCAXWJRVCXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15-4-5-17(14-16(15)2)20-21(26-12-10-25(3)11-13-26)23(29)27(22(20)28)18-6-8-19(9-7-18)32(24,30)31/h4-9,14H,10-13H2,1-3H3,(H2,24,30,31).
What are the key properties of 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide?
4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 110550263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).