N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide

C27H19ClN4O3S — CID 3127712

About N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3127712) has the molecular formula C27H19ClN4O3S and a molecular weight of 514.99 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
• PubChem CID: 3127712
• Molecular Formula: C27H19ClN4O3S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.09
• IUPAC Name: N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)cc1
• InChI: InChI=1S/C27H19ClN4O3S/c1-17-7-9-18(10-8-17)21-14-24(19-5-3-2-4-6-19)31-27(22(21)15-29)36-16-26(33)30-20-11-12-23(28)25(13-20)32(34)35/h2-14H,16H2,1H3,(H,30,33)
• InChIKey: HRXBBOLNIMSNGH-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide (CID 3127712) is N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)cc1.

What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

The InChIKey is HRXBBOLNIMSNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O3S/c1-17-7-9-18(10-8-17)21-14-24(19-5-3-2-4-6-19)31-27(22(21)15-29)36-16-26(33)30-20-11-12-23(28)25(13-20)32(34)35/h2-14H,16H2,1H3,(H,30,33).

What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 514.99 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3127712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).