4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C29H33Cl2N3O4S — CID 100699521

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100699521) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100699521
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-21-24(30)15-9-16-26(21)34(39(3,37)38)18-10-17-28(35)33(20-23-13-7-8-14-25(23)31)27(29(36)32-2)19-22-11-5-4-6-12-22/h4-9,11-16,27H,10,17-20H2,1-3H3,(H,32,36)/t27-/m0/s1
• InChIKey: PDLBKGRPNIZBBZ-MHZLTWQESA-N
• XLogP: 5.23
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100699521) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is PDLBKGRPNIZBBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-21-24(30)15-9-16-26(21)34(39(3,37)38)18-10-17-28(35)33(20-23-13-7-8-14-25(23)31)27(29(36)32-2)19-22-11-5-4-6-12-22/h4-9,11-16,27H,10,17-20H2,1-3H3,(H,32,36)/t27-/m0/s1.

What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 590.57 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100699521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).