6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide

C27H21ClN4O3S — CID 137438372

About 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide

6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide (PubChem CID 137438372) has the molecular formula C27H21ClN4O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide.

Molecular Properties

• Compound Name: 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide
• PubChem CID: 137438372
• Molecular Formula: C27H21ClN4O3S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.10
• IUPAC Name: 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide
• SMILES: Cc1cc(-c2cc3c(=O)cc(S(=O)NCc4ccc(O)cc4)[nH]c3nc2-c2ccccc2)cc(Cl)n1
• InChI: InChI=1S/C27H21ClN4O3S/c1-16-11-19(12-24(28)30-16)21-13-22-23(34)14-25(36(35)29-15-17-7-9-20(33)10-8-17)31-27(22)32-26(21)18-5-3-2-4-6-18/h2-14,29,33H,15H2,1H3,(H,31,32,34)
• InChIKey: YTFYPLKSWSMTPO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide?

The IUPAC name of 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide (CID 137438372) is 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide.

What is the SMILES notation for 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide?

The canonical SMILES for 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide is Cc1cc(-c2cc3c(=O)cc(S(=O)NCc4ccc(O)cc4)[nH]c3nc2-c2ccccc2)cc(Cl)n1.

What is the InChIKey of 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide?

The InChIKey is YTFYPLKSWSMTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3S/c1-16-11-19(12-24(28)30-16)21-13-22-23(34)14-25(36(35)29-15-17-7-9-20(33)10-8-17)31-27(22)32-26(21)18-5-3-2-4-6-18/h2-14,29,33H,15H2,1H3,(H,31,32,34).

What are the key properties of 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide?

6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide has a molecular weight of 517.01 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-methyl-4-pyridinyl)-N-[(4-hydroxyphenyl)methyl]-4-oxo-7-phenyl-1H-1,8-naphthyridine-2-sulfinamide is sourced from PubChem (CID 137438372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).