4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C24H19N3O5S2 — CID 55759385

About 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 55759385) has the molecular formula C24H19N3O5S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 55759385
• Molecular Formula: C24H19N3O5S2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.08
• IUPAC Name: 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3ccc(CS(=O)(=O)c4ccccc4)cc3)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H19N3O5S2/c1-16-7-10-19(13-22(16)27(29)30)21-14-33-24(25-21)26-23(28)18-11-8-17(9-12-18)15-34(31,32)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,25,26,28)
• InChIKey: MHXRUJVDFWSJFI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 119.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 55759385) is 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3ccc(CS(=O)(=O)c4ccccc4)cc3)n2)cc1[N+](=O)[O-].

What is the InChIKey of 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is MHXRUJVDFWSJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S2/c1-16-7-10-19(13-22(16)27(29)30)21-14-33-24(25-21)26-23(28)18-11-8-17(9-12-18)15-34(31,32)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,25,26,28).

What are the key properties of 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?

4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55759385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).