N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

C25H33ClFN3O4S — CID 133145519

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133145519) has the molecular formula C25H33ClFN3O4S and a molecular weight of 526.07 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 133145519
• Molecular Formula: C25H33ClFN3O4S
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
• InChI: InChI=1S/C25H33ClFN3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-10-8-11-20(26)16-19)23(31)14-9-15-30(35(5,33)34)22-13-7-6-12-21(22)27/h6-8,10-13,16,18H,9,14-15,17H2,1-5H3,(H,28,32)
• InChIKey: DDSHWMKGVXSTTG-UHFFFAOYSA-N
• XLogP: 4.36
• 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	526.07
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 133145519) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?

The InChIKey is DDSHWMKGVXSTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN3O4S/c1-18(24(32)28-25(2,3)4)29(17-19-10-8-11-20(26)16-19)23(31)14-9-15-30(35(5,33)34)22-13-7-6-12-21(22)27/h6-8,10-13,16,18H,9,14-15,17H2,1-5H3,(H,28,32).

What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide?

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 526.07 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133145519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).