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

C30H36ClN3O4S — CID 100697040

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

N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100697040) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100697040
• Molecular Formula: C30H36ClN3O4S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H36ClN3O4S/c1-22-16-17-26(19-23(22)2)34(39(4,37)38)18-10-15-29(35)33(21-25-13-8-9-14-27(25)31)28(30(36)32-3)20-24-11-6-5-7-12-24/h5-9,11-14,16-17,19,28H,10,15,18,20-21H2,1-4H3,(H,32,36)/t28-/m0/s1
• InChIKey: AXTMPBTWVZVSLI-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 N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100697040) is N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.

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

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

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

N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]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 N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100697040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).