N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

C28H24ClN3O4S — CID 19299242

About N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 19299242) has the molecular formula C28H24ClN3O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
• PubChem CID: 19299242
• Molecular Formula: C28H24ClN3O4S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c1
• InChI: InChI=1S/C28H24ClN3O4S/c1-35-22-12-7-13-23(36-2)25(22)27(33)31-20-10-6-11-21(16-20)37-26(18-8-4-3-5-9-18)28(34)32-24-15-14-19(29)17-30-24/h3-17,26H,1-2H3,(H,31,33)(H,30,32,34)
• InChIKey: ZRPAGAMUOKTOSJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 19299242) is N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The canonical SMILES for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c1.

What is the InChIKey of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The InChIKey is ZRPAGAMUOKTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O4S/c1-35-22-12-7-13-23(36-2)25(22)27(33)31-20-10-6-11-21(16-20)37-26(18-8-4-3-5-9-18)28(34)32-24-15-14-19(29)17-30-24/h3-17,26H,1-2H3,(H,31,33)(H,30,32,34).

What are the key properties of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 534.04 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19299242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).