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

C27H39N3O6S — CID 100720178

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

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100720178) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100720178
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C27H39N3O6S/c1-7-36-25-12-9-8-11-24(25)30(37(6,33)34)18-10-13-26(31)29(21(4)27(32)28-20(2)3)19-22-14-16-23(35-5)17-15-22/h8-9,11-12,14-17,20-21H,7,10,13,18-19H2,1-6H3,(H,28,32)/t21-/m0/s1
• InChIKey: OLFXTKCQBRNEBU-NRFANRHFSA-N
• XLogP: 3.58
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100720178) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O.

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

The InChIKey is OLFXTKCQBRNEBU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-7-36-25-12-9-8-11-24(25)30(37(6,33)34)18-10-13-26(31)29(21(4)27(32)28-20(2)3)19-22-14-16-23(35-5)17-15-22/h8-9,11-12,14-17,20-21H,7,10,13,18-19H2,1-6H3,(H,28,32)/t21-/m0/s1.

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

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 533.69 g/mol, XLogP of 3.58, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100720178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).