2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide

C25H33Cl2N3O4S — CID 132686856

About 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132686856) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide
• PubChem CID: 132686856
• Molecular Formula: C25H33Cl2N3O4S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide
• SMILES: CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-6-22(25(32)28-7-2)29(15-18-12-13-20(26)21(27)14-18)24(31)16-30(35(5,33)34)23-11-9-8-10-19(23)17(3)4/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,28,32)
• InChIKey: RFLZMOJKEUYBIN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide (CID 132686856) is 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide?

The InChIKey is RFLZMOJKEUYBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-6-22(25(32)28-7-2)29(15-18-12-13-20(26)21(27)14-18)24(31)16-30(35(5,33)34)23-11-9-8-10-19(23)17(3)4/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,28,32).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide?

2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132686856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).