4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H34FN3O5S — CID 125046741

About 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125046741) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125046741
• Molecular Formula: C25H34FN3O5S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.22
• IUPAC Name: 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C25H34FN3O5S/c1-18(2)27-25(31)19(3)28(17-20-8-14-23(34-4)15-9-20)24(30)7-6-16-29(35(5,32)33)22-12-10-21(26)11-13-22/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,27,31)/t19-/m1/s1
• InChIKey: GFRCUDWGVNLPQM-LJQANCHMSA-N
• XLogP: 3.32
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125046741) is 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(CN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1.

What is the InChIKey of 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is GFRCUDWGVNLPQM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-18(2)27-25(31)19(3)28(17-20-8-14-23(34-4)15-9-20)24(30)7-6-16-29(35(5,32)33)22-12-10-21(26)11-13-22/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,27,31)/t19-/m1/s1.

What are the key properties of 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 507.63 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125046741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).