2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C26H26N4O7S2 — CID 100551860

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100551860) has the molecular formula C26H26N4O7S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100551860
• Molecular Formula: C26H26N4O7S2
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.12
• IUPAC Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• SMILES: COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H26N4O7S2/c1-16(2)29-22-12-6-18(13-24(22)38-26(29)32)27-25(31)15-28(19-7-9-20(37-4)10-8-19)39(35,36)21-11-5-17(3)23(14-21)30(33)34/h5-14,16H,15H2,1-4H3,(H,27,31)
• InChIKey: UZZLGCRVRHAUAU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 140.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100551860) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is UZZLGCRVRHAUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7S2/c1-16(2)29-22-12-6-18(13-24(22)38-26(29)32)27-25(31)15-28(19-7-9-20(37-4)10-8-19)39(35,36)21-11-5-17(3)23(14-21)30(33)34/h5-14,16H,15H2,1-4H3,(H,27,31).

What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 570.65 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100551860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).