2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide

C25H21ClN4O6S2 — CID 4106258

About 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide

2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 4106258) has the molecular formula C25H21ClN4O6S2 and a molecular weight of 573.05 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 4106258
• Molecular Formula: C25H21ClN4O6S2
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.06
• IUPAC Name: 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C25H21ClN4O6S2/c1-3-29(4-2)38(35,36)16-10-12-20-22(14-16)37-25(27-20)28-24(32)18-8-6-5-7-17(18)23(31)15-9-11-19(26)21(13-15)30(33)34/h5-14H,3-4H2,1-2H3,(H,27,28,32)
• InChIKey: HREXWSIWLODUJI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide (CID 4106258) is 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is HREXWSIWLODUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O6S2/c1-3-29(4-2)38(35,36)16-10-12-20-22(14-16)37-25(27-20)28-24(32)18-8-6-5-7-17(18)23(31)15-9-11-19(26)21(13-15)30(33)34/h5-14H,3-4H2,1-2H3,(H,27,28,32).

What are the key properties of 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide?

2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 573.05 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-nitrobenzoyl)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 4106258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).