3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

C22H24N4O5S2 — CID 55531368

IUPAC3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)CSC4=O)c3)cc2)CC1
InChIInChI=1S/C22H24N4O5S2/c1-24-9-11-25(12-10-24)33(30,31)19-7-5-18(6-8-19)23-21(28)17-4-2-3-16(13-17)14-26-20(27)15-32-22(26)29/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)
InChIKeyNDUKCXWHQAGEHS-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.07
Rot. Bonds6

About 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 55531368) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID55531368
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)CSC4=O)c3)cc2)CC1
InChIInChI=1S/C22H24N4O5S2/c1-24-9-11-25(12-10-24)33(30,31)19-7-5-18(6-8-19)23-21(28)17-4-2-3-16(13-17)14-26-20(27)15-32-22(26)29/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)
InChIKeyNDUKCXWHQAGEHS-UHFFFAOYSA-N
XLogP2.07
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55611099
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55541960
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55768690
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
N-(2,4-dichlorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36709848
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 55531368) is 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)CSC4=O)c3)cc2)CC1.
What is the InChIKey of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is NDUKCXWHQAGEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-24-9-11-25(12-10-24)33(30,31)19-7-5-18(6-8-19)23-21(28)17-4-2-3-16(13-17)14-26-20(27)15-32-22(26)29/h2-8,13H,9-12,14-15H2,1H3,(H,23,28).
What are the key properties of 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 55531368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).