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

C30H36ClN3O4S — CID 100681931

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 100681931) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 100681931
• Molecular Formula: C30H36ClN3O4S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C30H36ClN3O4S/c1-22-11-8-14-25(19-22)21-33(28(30(36)32-3)20-24-12-6-5-7-13-24)29(35)17-10-18-34(39(4,37)38)27-16-9-15-26(31)23(27)2/h5-9,11-16,19,28H,10,17-18,20-21H2,1-4H3,(H,32,36)/t28-/m0/s1
• InChIKey: YIOUZZQDZRIRMC-NDEPHWFRSA-N
• XLogP: 4.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	4.89
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-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 100681931) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

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

The InChIKey is YIOUZZQDZRIRMC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-22-11-8-14-25(19-22)21-33(28(30(36)32-3)20-24-12-6-5-7-13-24)29(35)17-10-18-34(39(4,37)38)27-16-9-15-26(31)23(27)2/h5-9,11-16,19,28H,10,17-18,20-21H2,1-4H3,(H,32,36)/t28-/m0/s1.

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 570.16 g/mol, XLogP of 4.89, 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-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100681931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).