4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

C24H30ClN3O4S3 — CID 44947595

About 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride

4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (PubChem CID 44947595) has the molecular formula C24H30ClN3O4S3 and a molecular weight of 556.18 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
• PubChem CID: 44947595
• Molecular Formula: C24H30ClN3O4S3
• Molecular Weight: 556.18 g/mol
• Exact Mass: 555.11
• IUPAC Name: 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
• SMILES: CSc1ccc2nc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.Cl
• InChI: InChI=1S/C24H29N3O4S3.ClH/c1-32-19-9-10-21-22(18-19)33-24(25-21)27(12-11-26-13-15-31-16-14-26)23(28)8-5-17-34(29,30)20-6-3-2-4-7-20;/h2-4,6-7,9-10,18H,5,8,11-17H2,1H3;1H
• InChIKey: IGCRCRBKFGSZFY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 79.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.18
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The IUPAC name of 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride (CID 44947595) is 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride.

What is the SMILES notation for 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The canonical SMILES for 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is CSc1ccc2nc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.Cl.

What is the InChIKey of 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

The InChIKey is IGCRCRBKFGSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S3.ClH/c1-32-19-9-10-21-22(18-19)33-24(25-21)27(12-11-26-13-15-31-16-14-26)23(28)8-5-17-34(29,30)20-6-3-2-4-7-20;/h2-4,6-7,9-10,18H,5,8,11-17H2,1H3;1H.

What are the key properties of 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride?

4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride has a molecular weight of 556.18 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride is sourced from PubChem (CID 44947595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).