(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C22H27F2N3O4S — CID 100644177

About (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100644177) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100644177
• Molecular Formula: C22H27F2N3O4S
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.17
• IUPAC Name: (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C22H27F2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-8-6-5-7-9-17)21(28)14-27(32(4,30)31)18-10-11-19(23)20(24)12-18/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1
• InChIKey: GKQLJCDZRFYXPH-INIZCTEOSA-N
• XLogP: 2.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100644177) is (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is GKQLJCDZRFYXPH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-8-6-5-7-9-17)21(28)14-27(32(4,30)31)18-10-11-19(23)20(24)12-18/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 467.54 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100644177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).