4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C29H42N4O4S2 — CID 43964316

About 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964316) has the molecular formula C29H42N4O4S2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964316
• Molecular Formula: C29H42N4O4S2
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.26
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)cc1
• InChI: InChI=1S/C29H42N4O4S2/c1-7-9-19-32(20-10-8-2)39(35,36)24-15-13-23(14-16-24)28(34)33(21-11-18-31(4)5)29-30-26-25(37-6)17-12-22(3)27(26)38-29/h12-17H,7-11,18-21H2,1-6H3
• InChIKey: JLLNOOHXLGUKNJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43964316) is 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

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

What is the InChIKey of 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is JLLNOOHXLGUKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4S2/c1-7-9-19-32(20-10-8-2)39(35,36)24-15-13-23(14-16-24)28(34)33(21-11-18-31(4)5)29-30-26-25(37-6)17-12-22(3)27(26)38-29/h12-17H,7-11,18-21H2,1-6H3.

What are the key properties of 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 574.81 g/mol, XLogP of 5.80, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).