(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C30H35Cl2N3O4S — CID 100597906

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100597906) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100597906
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-5-18-33-30(37)27(6-2)34(19-24-25(31)11-9-12-26(24)32)29(36)20-35(28-13-8-7-10-22(28)4)40(38,39)23-16-14-21(3)15-17-23/h7-17,27H,5-6,18-20H2,1-4H3,(H,33,37)/t27-/m0/s1
• InChIKey: YLVCGANVWGOMLO-MHZLTWQESA-N
• XLogP: 6.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100597906) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is YLVCGANVWGOMLO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-5-18-33-30(37)27(6-2)34(19-24-25(31)11-9-12-26(24)32)29(36)20-35(28-13-8-7-10-22(28)4)40(38,39)23-16-14-21(3)15-17-23/h7-17,27H,5-6,18-20H2,1-4H3,(H,33,37)/t27-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 604.60 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100597906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).