4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide

C28H27N3O3S2 — CID 16833532

About 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (PubChem CID 16833532) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
• PubChem CID: 16833532
• Molecular Formula: C28H27N3O3S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.15
• IUPAC Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
• SMILES: CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
• InChI: InChI=1S/C28H27N3O3S2/c1-19(2)31(18-20-8-4-3-5-9-20)36(33,34)23-15-12-22(13-16-23)27(32)30-28-29-26-24-11-7-6-10-21(24)14-17-25(26)35-28/h3-13,15-16,19H,14,17-18H2,1-2H3,(H,29,30,32)
• InChIKey: UCNLJIVPGCSKSU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (CID 16833532) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1.

What is the InChIKey of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?

The InChIKey is UCNLJIVPGCSKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-19(2)31(18-20-8-4-3-5-9-20)36(33,34)23-15-12-22(13-16-23)27(32)30-28-29-26-24-11-7-6-10-21(24)14-17-25(26)35-28/h3-13,15-16,19H,14,17-18H2,1-2H3,(H,29,30,32).

What are the key properties of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 517.68 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16833532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).