N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C28H32FN3O5S — CID 132686458

About N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132686458) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 132686458
• Molecular Formula: C28H32FN3O5S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H32FN3O5S/c1-5-30-28(34)21(3)31(18-22-11-13-23(29)14-12-22)27(33)19-32(24-7-6-8-25(17-24)37-4)38(35,36)26-15-9-20(2)10-16-26/h6-17,21H,5,18-19H2,1-4H3,(H,30,34)
• InChIKey: UJZTXLJMKPEKKY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132686458) is N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is UJZTXLJMKPEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-5-30-28(34)21(3)31(18-22-11-13-23(29)14-12-22)27(33)19-32(24-7-6-8-25(17-24)37-4)38(35,36)26-15-9-20(2)10-16-26/h6-17,21H,5,18-19H2,1-4H3,(H,30,34).

What are the key properties of N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 541.65 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132686458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).