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

C21H23ClN4O6S2 — CID 44947891

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

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride (PubChem CID 44947891) has the molecular formula C21H23ClN4O6S2 and a molecular weight of 527.02 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
• PubChem CID: 44947891
• Molecular Formula: C21H23ClN4O6S2
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.07
• IUPAC Name: N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
• SMILES: CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.Cl
• InChI: InChI=1S/C21H22N4O6S2.ClH/c1-33(29,30)17-5-6-18-19(14-17)32-21(22-18)24(8-7-23-9-11-31-12-10-23)20(26)15-3-2-4-16(13-15)25(27)28;/h2-6,13-14H,7-12H2,1H3;1H
• InChIKey: HQVIIIZOHAWFQG-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 122.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride (CID 44947891) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride.

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

The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride is CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.Cl.

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

The InChIKey is HQVIIIZOHAWFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2.ClH/c1-33(29,30)17-5-6-18-19(14-17)32-21(22-18)24(8-7-23-9-11-31-12-10-23)20(26)15-3-2-4-16(13-15)25(27)28;/h2-6,13-14H,7-12H2,1H3;1H.

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

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 527.02 g/mol, XLogP of 3.01, 7 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)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44947891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).