(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H26Cl3N3O4S — CID 100694861

About (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100694861) has the molecular formula C26H26Cl3N3O4S and a molecular weight of 582.94 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100694861
• Molecular Formula: C26H26Cl3N3O4S
• Molecular Weight: 582.94 g/mol
• Exact Mass: 581.07
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H26Cl3N3O4S/c1-30-26(34)24(12-18-8-4-3-5-9-18)31(16-19-10-6-7-11-23(19)29)25(33)17-32(37(2,35)36)22-14-20(27)13-21(28)15-22/h3-11,13-15,24H,12,16-17H2,1-2H3,(H,30,34)/t24-/m0/s1
• InChIKey: KSKQHPVFEGSEQL-DEOSSOPVSA-N
• XLogP: 4.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.94
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100694861) is (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is KSKQHPVFEGSEQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26Cl3N3O4S/c1-30-26(34)24(12-18-8-4-3-5-9-18)31(16-19-10-6-7-11-23(19)29)25(33)17-32(37(2,35)36)22-14-20(27)13-21(28)15-22/h3-11,13-15,24H,12,16-17H2,1-2H3,(H,30,34)/t24-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 582.94 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100694861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).