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

C28H31Cl2N3O4S — CID 100699017

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100699017) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100699017
• Molecular Formula: C28H31Cl2N3O4S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: 4-(3-chloro-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)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H31Cl2N3O4S/c1-31-28(35)26(18-21-10-4-3-5-11-21)32(20-22-12-6-7-15-25(22)30)27(34)16-9-17-33(38(2,36)37)24-14-8-13-23(29)19-24/h3-8,10-15,19,26H,9,16-18,20H2,1-2H3,(H,31,35)/t26-/m0/s1
• InChIKey: COYNGBNEGFGONH-SANMLTNESA-N
• XLogP: 4.93
• 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	576.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100699017) is 4-(3-chloro-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-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-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)c1)S(C)(=O)=O.

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

The InChIKey is COYNGBNEGFGONH-SANMLTNESA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-31-28(35)26(18-21-10-4-3-5-11-21)32(20-22-12-6-7-15-25(22)30)27(34)16-9-17-33(38(2,36)37)24-14-8-13-23(29)19-24/h3-8,10-15,19,26H,9,16-18,20H2,1-2H3,(H,31,35)/t26-/m0/s1.

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 576.55 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100699017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).