4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C31H44N4O4S2 — CID 43999720

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999720) has the molecular formula C31H44N4O4S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999720
• Molecular Formula: C31H44N4O4S2
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.28
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc2c1C
• InChI: InChI=1S/C31H44N4O4S2/c1-22(2)20-34(21-23(3)4)41(37,38)27-11-9-26(10-12-27)30(36)35(15-7-14-33-16-18-39-19-17-33)31-32-29-25(6)24(5)8-13-28(29)40-31/h8-13,22-23H,7,14-21H2,1-6H3
• InChIKey: IDAXLUZTOQTHAF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999720) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc2c1C.

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

The InChIKey is IDAXLUZTOQTHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4S2/c1-22(2)20-34(21-23(3)4)41(37,38)27-11-9-26(10-12-27)30(36)35(15-7-14-33-16-18-39-19-17-33)31-32-29-25(6)24(5)8-13-28(29)40-31/h8-13,22-23H,7,14-21H2,1-6H3.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 600.85 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).