2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C25H34BrN3O4S — CID 133194897

About 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194897) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 133194897
• Molecular Formula: C25H34BrN3O4S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C25H34BrN3O4S/c1-17(2)21-9-13-23(14-10-21)29(34(6,32)33)16-24(30)28(19(5)25(31)27-18(3)4)15-20-7-11-22(26)12-8-20/h7-14,17-19H,15-16H2,1-6H3,(H,27,31)
• InChIKey: SSUVKOABGAGZEX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 133194897) is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is SSUVKOABGAGZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-17(2)21-9-13-23(14-10-21)29(34(6,32)33)16-24(30)28(19(5)25(31)27-18(3)4)15-20-7-11-22(26)12-8-20/h7-14,17-19H,15-16H2,1-6H3,(H,27,31).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 552.54 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).