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

C28H28BrN3O5S — CID 132635335

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

2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132635335) has the molecular formula C28H28BrN3O5S and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132635335
• Molecular Formula: C28H28BrN3O5S
• Molecular Weight: 598.52 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C28H28BrN3O5S/c1-2-16-30-27(34)24(17-20-8-4-3-5-9-20)31(18-21-12-14-22(29)15-13-21)26(33)19-32-28(35)23-10-6-7-11-25(23)38(32,36)37/h3-15,24H,2,16-19H2,1H3,(H,30,34)
• InChIKey: GVAOAKVJSCSXGW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	3.76
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]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132635335) is 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=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]-3-phenyl-N-propylpropanamide?

The InChIKey is GVAOAKVJSCSXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O5S/c1-2-16-30-27(34)24(17-20-8-4-3-5-9-20)31(18-21-12-14-22(29)15-13-21)26(33)19-32-28(35)23-10-6-7-11-25(23)38(32,36)37/h3-15,24H,2,16-19H2,1H3,(H,30,34).

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

2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 598.52 g/mol, XLogP of 3.76, 10 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]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132635335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).