4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C26H35ClN4O4S3 — CID 44947541

About 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44947541) has the molecular formula C26H35ClN4O4S3 and a molecular weight of 599.24 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• PubChem CID: 44947541
• Molecular Formula: C26H35ClN4O4S3
• Molecular Weight: 599.24 g/mol
• Exact Mass: 598.15
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(SC)cc3s2)cc1.Cl
• InChI: InChI=1S/C26H34N4O4S3.ClH/c1-4-5-12-28(2)37(32,33)22-9-6-20(7-10-22)25(31)30(14-13-29-15-17-34-18-16-29)26-27-23-11-8-21(35-3)19-24(23)36-26;/h6-11,19H,4-5,12-18H2,1-3H3;1H
• InChIKey: KSVNCCVNCFXELV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 83.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44947541) is 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(SC)cc3s2)cc1.Cl.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

The InChIKey is KSVNCCVNCFXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S3.ClH/c1-4-5-12-28(2)37(32,33)22-9-6-20(7-10-22)25(31)30(14-13-29-15-17-34-18-16-29)26-27-23-11-8-21(35-3)19-24(23)36-26;/h6-11,19H,4-5,12-18H2,1-3H3;1H.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?

4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 599.24 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44947541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).