2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide

C23H19BrCl2N4O4S — CID 91130582

About 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide

2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 91130582) has the molecular formula C23H19BrCl2N4O4S and a molecular weight of 598.31 g/mol. Its IUPAC name is 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
• PubChem CID: 91130582
• Molecular Formula: C23H19BrCl2N4O4S
• Molecular Weight: 598.31 g/mol
• Exact Mass: 595.97
• IUPAC Name: 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
• SMILES: CC(=O)NS(=O)(=CCBr)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C23H19BrCl2N4O4S/c1-14(31)30-35(34,11-10-24)18-6-2-15(3-7-18)22(32)28-20-8-4-16(25)12-19(20)23(33)29-21-9-5-17(26)13-27-21/h2-9,11-13H,10H2,1H3,(H,28,32)(H,27,29,33)(H,30,31,34)
• InChIKey: SJHAOQWEHAPVQI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.31
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?

The IUPAC name of 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (CID 91130582) is 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.

What is the SMILES notation for 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?

The canonical SMILES for 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is CC(=O)NS(=O)(=CCBr)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.

What is the InChIKey of 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?

The InChIKey is SJHAOQWEHAPVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl2N4O4S/c1-14(31)30-35(34,11-10-24)18-6-2-15(3-7-18)22(32)28-20-8-4-16(25)12-19(20)23(33)29-21-9-5-17(26)13-27-21/h2-9,11-13H,10H2,1H3,(H,28,32)(H,27,29,33)(H,30,31,34).

What are the key properties of 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?

2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 598.31 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[acetamido-(2-bromoethylidene)-oxo-λ6-sulfanyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 91130582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).