N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide

C30H41ClN4O4S2 — CID 43965682

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43965682) has the molecular formula C30H41ClN4O4S2 and a molecular weight of 621.27 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43965682
• Molecular Formula: C30H41ClN4O4S2
• Molecular Weight: 621.27 g/mol
• Exact Mass: 620.23
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C30H41ClN4O4S2/c1-4-6-14-34(15-7-5-2)41(37,38)26-11-9-24(10-12-26)29(36)35(16-8-13-33-17-19-39-20-18-33)30-32-28-23(3)21-25(31)22-27(28)40-30/h9-12,21-22H,4-8,13-20H2,1-3H3
• InChIKey: BLIIVDDXFNWQBG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.27
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43965682) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)cc(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is BLIIVDDXFNWQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O4S2/c1-4-6-14-34(15-7-5-2)41(37,38)26-11-9-24(10-12-26)29(36)35(16-8-13-33-17-19-39-20-18-33)30-32-28-23(3)21-25(31)22-27(28)40-30/h9-12,21-22H,4-8,13-20H2,1-3H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 621.27 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43965682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).