2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

C34H35ClN4O6S — CID 133214240

About 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 133214240) has the molecular formula C34H35ClN4O6S and a molecular weight of 663.20 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 133214240
• Molecular Formula: C34H35ClN4O6S
• Molecular Weight: 663.20 g/mol
• Exact Mass: 662.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: O=C(NCc1ccccn1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C34H35ClN4O6S/c35-28-11-9-27(10-12-28)24-39(32(22-26-6-2-1-3-7-26)34(41)37-23-29-8-4-5-17-36-29)33(40)25-45-30-13-15-31(16-14-30)46(42,43)38-18-20-44-21-19-38/h1-17,32H,18-25H2,(H,37,41)
• InChIKey: RPGBGWCILJDPBN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.20
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide (CID 133214240) is 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide is O=C(NCc1ccccn1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is RPGBGWCILJDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O6S/c35-28-11-9-27(10-12-28)24-39(32(22-26-6-2-1-3-7-26)34(41)37-23-29-8-4-5-17-36-29)33(40)25-45-30-13-15-31(16-14-30)46(42,43)38-18-20-44-21-19-38/h1-17,32H,18-25H2,(H,37,41).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 663.20 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 133214240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).