N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H35N3O5S — CID 100646538

About N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100646538) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100646538
• Molecular Formula: C25H35N3O5S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C25H35N3O5S/c1-19(2)26-25(30)20(3)27(18-21-12-7-6-8-13-21)24(29)16-11-17-28(34(5,31)32)22-14-9-10-15-23(22)33-4/h6-10,12-15,19-20H,11,16-18H2,1-5H3,(H,26,30)/t20-/m0/s1
• InChIKey: DARITCFGZLIGPT-FQEVSTJZSA-N
• XLogP: 3.18
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100646538) is N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is DARITCFGZLIGPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-19(2)26-25(30)20(3)27(18-21-12-7-6-8-13-21)24(29)16-11-17-28(34(5,31)32)22-14-9-10-15-23(22)33-4/h6-10,12-15,19-20H,11,16-18H2,1-5H3,(H,26,30)/t20-/m0/s1.

What are the key properties of N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 489.64 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100646538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).