4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C24H33ClN4O3S3 — CID 44946394

About 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946394) has the molecular formula C24H33ClN4O3S3 and a molecular weight of 557.21 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44946394
• Molecular Formula: C24H33ClN4O3S3
• Molecular Weight: 557.21 g/mol
• Exact Mass: 556.14
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(SC)cccc3s2)cc1.Cl
• InChI: InChI=1S/C24H32N4O3S3.ClH/c1-6-7-15-27(4)34(30,31)19-13-11-18(12-14-19)23(29)28(17-16-26(2)3)24-25-22-20(32-5)9-8-10-21(22)33-24;/h8-14H,6-7,15-17H2,1-5H3;1H
• InChIKey: QQRBHGUHQOJNGQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 73.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.21
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946394) is 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(SC)cccc3s2)cc1.Cl.

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

The InChIKey is QQRBHGUHQOJNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S3.ClH/c1-6-7-15-27(4)34(30,31)19-13-11-18(12-14-19)23(29)28(17-16-26(2)3)24-25-22-20(32-5)9-8-10-21(22)33-24;/h8-14H,6-7,15-17H2,1-5H3;1H.

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

4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 557.21 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).