2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H24BrN3O5S — CID 132630352

About 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132630352) has the molecular formula C26H24BrN3O5S and a molecular weight of 570.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132630352
• Molecular Formula: C26H24BrN3O5S
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.06
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C26H24BrN3O5S/c1-28-25(32)22(15-18-7-3-2-4-8-18)29(16-19-11-13-20(27)14-12-19)24(31)17-30-26(33)21-9-5-6-10-23(21)36(30,34)35/h2-14,22H,15-17H2,1H3,(H,28,32)
• InChIKey: SJFMCWVTWHTPSG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132630352) is 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is SJFMCWVTWHTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O5S/c1-28-25(32)22(15-18-7-3-2-4-8-18)29(16-19-11-13-20(27)14-12-19)24(31)17-30-26(33)21-9-5-6-10-23(21)36(30,34)35/h2-14,22H,15-17H2,1H3,(H,28,32).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 570.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132630352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).