N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C23H26ClN3O6S2 — CID 44947956

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 44947956) has the molecular formula C23H26ClN3O6S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• PubChem CID: 44947956
• Molecular Formula: C23H26ClN3O6S2
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
• SMILES: CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)C3COc4ccccc4O3)sc2c1.Cl
• InChI: InChI=1S/C23H25N3O6S2.ClH/c1-34(28,29)16-6-7-17-21(14-16)33-23(24-17)26(9-8-25-10-12-30-13-11-25)22(27)20-15-31-18-4-2-3-5-19(18)32-20;/h2-7,14,20H,8-13,15H2,1H3;1H
• InChIKey: SYXITPSWTXQSRT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 44947956) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)C3COc4ccccc4O3)sc2c1.Cl.

What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

The InChIKey is SYXITPSWTXQSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2.ClH/c1-34(28,29)16-6-7-17-21(14-16)33-23(24-17)26(9-8-25-10-12-30-13-11-25)22(27)20-15-31-18-4-2-3-5-19(18)32-20;/h2-7,14,20H,8-13,15H2,1H3;1H.

What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 540.06 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44947956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).