N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide

C29H32N4O5S2 — CID 43998940

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998940) has the molecular formula C29H32N4O5S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998940
• Molecular Formula: C29H32N4O5S2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C29H32N4O5S2/c1-31(23-7-4-3-5-8-23)40(35,36)25-12-9-22(10-13-25)28(34)33(16-6-15-32-17-19-38-20-18-32)29-30-26-14-11-24(37-2)21-27(26)39-29/h3-5,7-14,21H,6,15-20H2,1-2H3
• InChIKey: JJPNEKMWJXFZGM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998940) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is JJPNEKMWJXFZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S2/c1-31(23-7-4-3-5-8-23)40(35,36)25-12-9-22(10-13-25)28(34)33(16-6-15-32-17-19-38-20-18-32)29-30-26-14-11-24(37-2)21-27(26)39-29/h3-5,7-14,21H,6,15-20H2,1-2H3.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 580.73 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).