2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide

C26H28ClN3O8S2 — CID 43898072

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide (PubChem CID 43898072) has the molecular formula C26H28ClN3O8S2 and a molecular weight of 610.11 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
• PubChem CID: 43898072
• Molecular Formula: C26H28ClN3O8S2
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.10
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
• SMILES: CCC(NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C26H28ClN3O8S2/c1-5-22(18-7-11-20(12-8-18)39(4,34)35)28-26(31)16-29(24-14-19(27)9-13-25(24)38-3)40(36,37)21-10-6-17(2)23(15-21)30(32)33/h6-15,22H,5,16H2,1-4H3,(H,28,31)
• InChIKey: XWNFXIZJNCSATJ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	4.43
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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide (CID 43898072) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide is CCC(NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?

The InChIKey is XWNFXIZJNCSATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O8S2/c1-5-22(18-7-11-20(12-8-18)39(4,34)35)28-26(31)16-29(24-14-19(27)9-13-25(24)38-3)40(36,37)21-10-6-17(2)23(15-21)30(32)33/h6-15,22H,5,16H2,1-4H3,(H,28,31).

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide has a molecular weight of 610.11 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide is sourced from PubChem (CID 43898072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).