N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C31H37F2N3O4S — CID 133212212

About N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133212212) has the molecular formula C31H37F2N3O4S and a molecular weight of 585.72 g/mol. Its IUPAC name is N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133212212
• Molecular Formula: C31H37F2N3O4S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C31H37F2N3O4S/c1-23(2)21-34-31(38)29(19-24-11-6-4-7-12-24)35(22-25-13-8-5-9-14-25)30(37)15-10-18-36(41(3,39)40)26-16-17-27(32)28(33)20-26/h4-9,11-14,16-17,20,23,29H,10,15,18-19,21-22H2,1-3H3,(H,34,38)
• InChIKey: GLCRKBSNPVAEJU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133212212) is N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

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

What is the InChIKey of N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is GLCRKBSNPVAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O4S/c1-23(2)21-34-31(38)29(19-24-11-6-4-7-12-24)35(22-25-13-8-5-9-14-25)30(37)15-10-18-36(41(3,39)40)26-16-17-27(32)28(33)20-26/h4-9,11-14,16-17,20,23,29H,10,15,18-19,21-22H2,1-3H3,(H,34,38).

What are the key properties of N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 585.72 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133212212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).