3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H14ClN3O5S2 — CID 100751319

About 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100751319) has the molecular formula C20H14ClN3O5S2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100751319
• Molecular Formula: C20H14ClN3O5S2
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.01
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C20H14ClN3O5S2/c21-14-6-4-13(5-7-14)12-23-18-9-8-17(11-19(18)30-20(23)25)31(28,29)22-15-2-1-3-16(10-15)24(26)27/h1-11,22H,12H2
• InChIKey: FSDFBUGIOBFNNR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 111.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100751319) is 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is FSDFBUGIOBFNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5S2/c21-14-6-4-13(5-7-14)12-23-18-9-8-17(11-19(18)30-20(23)25)31(28,29)22-15-2-1-3-16(10-15)24(26)27/h1-11,22H,12H2.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 475.94 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-(3-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100751319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).