(2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide

C29H34FN3O4S — CID 100539505

About (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100539505) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100539505
• Molecular Formula: C29H34FN3O4S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.23
• IUPAC Name: (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H34FN3O4S/c1-4-19-31-29(35)27(5-2)32(20-23-9-7-6-8-10-23)28(34)21-33(25-15-11-22(3)12-16-25)38(36,37)26-17-13-24(30)14-18-26/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)/t27-/m0/s1
• InChIKey: JUQQGZUXFQJJDZ-MHZLTWQESA-N
• XLogP: 4.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide (CID 100539505) is (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is JUQQGZUXFQJJDZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-4-19-31-29(35)27(5-2)32(20-23-9-7-6-8-10-23)28(34)21-33(25-15-11-22(3)12-16-25)38(36,37)26-17-13-24(30)14-18-26/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)/t27-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide?

(2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 539.67 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100539505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).