2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide

C29H34N4O7S — CID 133213215

About 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide

2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 133213215) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 133213215
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C(=O)NCc2ccccn2)cc1
• InChI: InChI=1S/C29H34N4O7S/c1-22(29(35)31-19-24-5-3-4-14-30-24)33(20-23-6-8-25(38-2)9-7-23)28(34)21-40-26-10-12-27(13-11-26)41(36,37)32-15-17-39-18-16-32/h3-14,22H,15-21H2,1-2H3,(H,31,35)
• InChIKey: CLPNDGIJMCVDNC-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide (CID 133213215) is 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C(=O)NCc2ccccn2)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is CLPNDGIJMCVDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-22(29(35)31-19-24-5-3-4-14-30-24)33(20-23-6-8-25(38-2)9-7-23)28(34)21-40-26-10-12-27(13-11-26)41(36,37)32-15-17-39-18-16-32/h3-14,22H,15-21H2,1-2H3,(H,31,35).

What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide?

2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 582.68 g/mol, XLogP of 2.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 133213215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).