N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

C25H33F2N3O4S — CID 132728239

About N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 132728239) has the molecular formula C25H33F2N3O4S and a molecular weight of 509.62 g/mol. Its IUPAC name is N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 132728239
• Molecular Formula: C25H33F2N3O4S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H33F2N3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-10-7-6-8-11-19)23(31)12-9-15-30(35(5,33)34)20-13-14-21(26)22(27)16-20/h6-8,10-11,13-14,16,18H,9,12,15,17H2,1-5H3,(H,28,32)
• InChIKey: XIGULVVDUJNVCY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 132728239) is N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

The InChIKey is XIGULVVDUJNVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-10-7-6-8-11-19)23(31)12-9-15-30(35(5,33)34)20-13-14-21(26)22(27)16-20/h6-8,10-11,13-14,16,18H,9,12,15,17H2,1-5H3,(H,28,32).

What are the key properties of N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 509.62 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132728239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).