2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C21H25ClN4O5S2 — CID 44928108

About 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride

2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44928108) has the molecular formula C21H25ClN4O5S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44928108
• Molecular Formula: C21H25ClN4O5S2
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.10
• IUPAC Name: 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
• InChI: InChI=1S/C21H24N4O5S2.ClH/c1-3-23(4-2)12-13-24(20(26)15-32(29,30)17-8-6-5-7-9-17)21-22-18-11-10-16(25(27)28)14-19(18)31-21;/h5-11,14H,3-4,12-13,15H2,1-2H3;1H
• InChIKey: IELZJVPNHUFYEU-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 113.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44928108) is 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl.

What is the InChIKey of 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is IELZJVPNHUFYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2.ClH/c1-3-23(4-2)12-13-24(20(26)15-32(29,30)17-8-6-5-7-9-17)21-22-18-11-10-16(25(27)28)14-19(18)31-21;/h5-11,14H,3-4,12-13,15H2,1-2H3;1H.

What are the key properties of 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44928108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).