4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C29H43ClN4O3S2 — CID 44925852

About 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925852) has the molecular formula C29H43ClN4O3S2 and a molecular weight of 595.28 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925852
• Molecular Formula: C29H43ClN4O3S2
• Molecular Weight: 595.28 g/mol
• Exact Mass: 594.25
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cccc3s2)cc1.Cl
• InChI: InChI=1S/C29H42N4O3S2.ClH/c1-6-10-19-32(20-11-7-2)38(35,36)25-17-15-24(16-18-25)28(34)33(22-21-31(8-3)9-4)29-30-27-23(5)13-12-14-26(27)37-29;/h12-18H,6-11,19-22H2,1-5H3;1H
• InChIKey: SHYUCIOEADQWGS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.28
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925852) is 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cccc3s2)cc1.Cl.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is SHYUCIOEADQWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S2.ClH/c1-6-10-19-32(20-11-7-2)38(35,36)25-17-15-24(16-18-25)28(34)33(22-21-31(8-3)9-4)29-30-27-23(5)13-12-14-26(27)37-29;/h12-18H,6-11,19-22H2,1-5H3;1H.

What are the key properties of 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 595.28 g/mol, XLogP of 6.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).