4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide

C25H23N3O6S2 — CID 16833573

About 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 16833573) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 16833573
• Molecular Formula: C25H23N3O6S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.10
• IUPAC Name: 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
• SMILES: CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
• InChI: InChI=1S/C25H23N3O6S2/c1-28(14-18-6-4-12-33-18)36(31,32)19-10-8-16(9-11-19)23(29)27-25-26-21(15-35-25)20-13-17-5-2-3-7-22(17)34-24(20)30/h2-3,5,7-11,13,15,18H,4,6,12,14H2,1H3,(H,26,27,29)
• InChIKey: STZXCTXFZRMWKW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 118.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide (CID 16833573) is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1.

What is the InChIKey of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is STZXCTXFZRMWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S2/c1-28(14-18-6-4-12-33-18)36(31,32)19-10-8-16(9-11-19)23(29)27-25-26-21(15-35-25)20-13-17-5-2-3-7-22(17)34-24(20)30/h2-3,5,7-11,13,15,18H,4,6,12,14H2,1H3,(H,26,27,29).

What are the key properties of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16833573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).