2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C21H23ClN4O5S2 — CID 41045480

About 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41045480) has the molecular formula C21H23ClN4O5S2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41045480
• Molecular Formula: C21H23ClN4O5S2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.08
• IUPAC Name: 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C21H23ClN4O5S2/c1-3-24(4-2)11-12-25(20(27)14-33(30,31)17-8-5-15(22)6-9-17)21-23-18-10-7-16(26(28)29)13-19(18)32-21/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: FCOZPRPQKZCORH-UHFFFAOYSA-N
• XLogP: 4.01
• 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	511.03
LogP ≤ 5	4.01
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-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 41045480) is 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is FCOZPRPQKZCORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S2/c1-3-24(4-2)11-12-25(20(27)14-33(30,31)17-8-5-15(22)6-9-17)21-23-18-10-7-16(26(28)29)13-19(18)32-21/h5-10,13H,3-4,11-12,14H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 511.03 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41045480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).