4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C31H44N4O5S2 — CID 43998610

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998610) has the molecular formula C31H44N4O5S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998610
• Molecular Formula: C31H44N4O5S2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12
• InChI: InChI=1S/C31H44N4O5S2/c1-6-40-27-9-7-10-28-29(27)32-31(41-28)35(16-8-15-33-17-19-39-20-18-33)30(36)25-11-13-26(14-12-25)42(37,38)34(21-23(2)3)22-24(4)5/h7,9-14,23-24H,6,8,15-22H2,1-5H3
• InChIKey: AOMZHLUWCHVJGU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998610) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is AOMZHLUWCHVJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S2/c1-6-40-27-9-7-10-28-29(27)32-31(41-28)35(16-8-15-33-17-19-39-20-18-33)30(36)25-11-13-26(14-12-25)42(37,38)34(21-23(2)3)22-24(4)5/h7,9-14,23-24H,6,8,15-22H2,1-5H3.

What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 616.85 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).