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

C28H31ClN4O4S3 — CID 44947534

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

4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44947534) has the molecular formula C28H31ClN4O4S3 and a molecular weight of 619.23 g/mol. Its IUPAC name is 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• PubChem CID: 44947534
• Molecular Formula: C28H31ClN4O4S3
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.12
• IUPAC Name: 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
• SMILES: CSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1.Cl
• InChI: InChI=1S/C28H30N4O4S3.ClH/c1-30(22-6-4-3-5-7-22)39(34,35)24-11-8-21(9-12-24)27(33)32(15-14-31-16-18-36-19-17-31)28-29-25-13-10-23(37-2)20-26(25)38-28;/h3-13,20H,14-19H2,1-2H3;1H
• InChIKey: SDWJCQKJNCCHCV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 83.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44947534) is 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CSc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1.Cl.

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

The InChIKey is SDWJCQKJNCCHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S3.ClH/c1-30(22-6-4-3-5-7-22)39(34,35)24-11-8-21(9-12-24)27(33)32(15-14-31-16-18-36-19-17-31)28-29-25-13-10-23(37-2)20-26(25)38-28;/h3-13,20H,14-19H2,1-2H3;1H.

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

4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 619.23 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44947534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).