4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C31H44N4O5S2 — CID 43999603

About 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999603) has the molecular formula C31H44N4O5S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999603
• Molecular Formula: C31H44N4O5S2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1
• InChI: InChI=1S/C31H44N4O5S2/c1-5-7-17-34(18-8-6-2)42(37,38)26-13-11-25(12-14-26)30(36)35(19-9-16-33-20-22-40-23-21-33)31-32-28-27(39-4)15-10-24(3)29(28)41-31/h10-15H,5-9,16-23H2,1-4H3
• InChIKey: QSDGVMMHUFNLIV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999603) is 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc1.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is QSDGVMMHUFNLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S2/c1-5-7-17-34(18-8-6-2)42(37,38)26-13-11-25(12-14-26)30(36)35(19-9-16-33-20-22-40-23-21-33)31-32-28-27(39-4)15-10-24(3)29(28)41-31/h10-15H,5-9,16-23H2,1-4H3.

What are the key properties of 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 616.85 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).