4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide

C23H23ClN4O4S2 — CID 133161934

About 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133161934) has the molecular formula C23H23ClN4O4S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 133161934
• Molecular Formula: C23H23ClN4O4S2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.08
• IUPAC Name: 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(S(=O)(=O)NC2CC3(CCCCC3)Oc3ccccc32)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H23ClN4O4S2/c24-16-10-8-15(9-11-16)20(29)25-21-26-27-22(33-21)34(30,31)28-18-14-23(12-4-1-5-13-23)32-19-7-3-2-6-17(18)19/h2-3,6-11,18,28H,1,4-5,12-14H2,(H,25,26,29)
• InChIKey: XJSCAHIBGDXHIV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 133161934) is 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NC2CC3(CCCCC3)Oc3ccccc32)s1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is XJSCAHIBGDXHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S2/c24-16-10-8-15(9-11-16)20(29)25-21-26-27-22(33-21)34(30,31)28-18-14-23(12-4-1-5-13-23)32-19-7-3-2-6-17(18)19/h2-3,6-11,18,28H,1,4-5,12-14H2,(H,25,26,29).

What are the key properties of 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?

4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 519.05 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133161934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).