N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide

C31H36N4O4S2 — CID 43999891

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999891) has the molecular formula C31H36N4O4S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999891
• Molecular Formula: C31H36N4O4S2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc1
• InChI: InChI=1S/C31H36N4O4S2/c1-4-35(26-9-6-5-7-10-26)41(37,38)27-13-11-25(12-14-27)30(36)34(16-8-15-33-17-19-39-20-18-33)31-32-28-21-23(2)24(3)22-29(28)40-31/h5-7,9-14,21-22H,4,8,15-20H2,1-3H3
• InChIKey: QDZYSINGJIXWAQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999891) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc1.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is QDZYSINGJIXWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S2/c1-4-35(26-9-6-5-7-10-26)41(37,38)27-13-11-25(12-14-27)30(36)34(16-8-15-33-17-19-39-20-18-33)31-32-28-21-23(2)24(3)22-29(28)40-31/h5-7,9-14,21-22H,4,8,15-20H2,1-3H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 592.79 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).