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

C30H36FN3O4S — CID 133225895

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

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 133225895) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 133225895
• Molecular Formula: C30H36FN3O4S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H36FN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-7-8-13-28(25)31)29(35)20-34(26-12-9-10-22(3)18-26)39(37,38)27-16-14-21(2)15-17-27/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36)
• InChIKey: WPZCWRUYLVYWLK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 133225895) is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is WPZCWRUYLVYWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-7-8-13-28(25)31)29(35)20-34(26-12-9-10-22(3)18-26)39(37,38)27-16-14-21(2)15-17-27/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36).

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

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 553.70 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133225895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).