4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H42ClN3O5S — CID 125089327

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125089327) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125089327
• Molecular Formula: C33H42ClN3O5S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.25
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C33H42ClN3O5S/c1-24(2)22-35-33(39)30(20-26-12-7-6-8-13-26)36(23-27-14-9-11-25(3)19-27)32(38)15-10-18-37(43(5,40)41)28-16-17-31(42-4)29(34)21-28/h6-9,11-14,16-17,19,21,24,30H,10,15,18,20,22-23H2,1-5H3,(H,35,39)/t30-/m1/s1
• InChIKey: WUOBYXWRPJYQIC-SSEXGKCCSA-N
• XLogP: 5.62
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125089327) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl.

What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is WUOBYXWRPJYQIC-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-24(2)22-35-33(39)30(20-26-12-7-6-8-13-26)36(23-27-14-9-11-25(3)19-27)32(38)15-10-18-37(43(5,40)41)28-16-17-31(42-4)29(34)21-28/h6-9,11-14,16-17,19,21,24,30H,10,15,18,20,22-23H2,1-5H3,(H,35,39)/t30-/m1/s1.

What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 628.24 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125089327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).