2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C31H36FN3O7S — CID 133149588

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

2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 133149588) has the molecular formula C31H36FN3O7S and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• PubChem CID: 133149588
• Molecular Formula: C31H36FN3O7S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.23
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc(CCNC(=O)C(C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C31H36FN3O7S/c1-23(31(37)33-16-15-24-5-9-27(40-2)10-6-24)35(21-25-3-7-26(32)8-4-25)30(36)22-42-28-11-13-29(14-12-28)43(38,39)34-17-19-41-20-18-34/h3-14,23H,15-22H2,1-2H3,(H,33,37)
• InChIKey: WTAWLYKSXPZFLJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 133149588) is 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)N(Cc2ccc(F)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.

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

The InChIKey is WTAWLYKSXPZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O7S/c1-23(31(37)33-16-15-24-5-9-27(40-2)10-6-24)35(21-25-3-7-26(32)8-4-25)30(36)22-42-28-11-13-29(14-12-28)43(38,39)34-17-19-41-20-18-34/h3-14,23H,15-22H2,1-2H3,(H,33,37).

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

2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 613.71 g/mol, XLogP of 3.01, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 133149588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).