N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C29H34ClN3O4S — CID 100661750

About N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100661750) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100661750
• Molecular Formula: C29H34ClN3O4S
• Molecular Weight: 556.13 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C29H34ClN3O4S/c1-22-16-17-25(30)20-26(22)33(38(3,36)37)18-10-15-28(34)32(21-24-13-8-5-9-14-24)27(29(35)31-2)19-23-11-6-4-7-12-23/h4-9,11-14,16-17,20,27H,10,15,18-19,21H2,1-3H3,(H,31,35)/t27-/m1/s1
• InChIKey: PPHWQHQKWPXGKH-HHHXNRCGSA-N
• XLogP: 4.58
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.13
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100661750) is N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is PPHWQHQKWPXGKH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-22-16-17-25(30)20-26(22)33(38(3,36)37)18-10-15-28(34)32(21-24-13-8-5-9-14-24)27(29(35)31-2)19-23-11-6-4-7-12-23/h4-9,11-14,16-17,20,27H,10,15,18-19,21H2,1-3H3,(H,31,35)/t27-/m1/s1.

What are the key properties of N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 556.13 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100661750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).