2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H30BrCl2N3O4S — CID 132644059

About 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132644059) has the molecular formula C28H30BrCl2N3O4S and a molecular weight of 655.44 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132644059
• Molecular Formula: C28H30BrCl2N3O4S
• Molecular Weight: 655.44 g/mol
• Exact Mass: 653.05
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H30BrCl2N3O4S/c1-3-14-32-28(36)26(16-20-8-5-4-6-9-20)33(18-21-10-7-11-22(29)15-21)27(35)19-34(39(2,37)38)23-12-13-24(30)25(31)17-23/h4-13,15,17,26H,3,14,16,18-19H2,1-2H3,(H,32,36)
• InChIKey: TZRZLRTZWWXQOV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132644059) is 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

The InChIKey is TZRZLRTZWWXQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrCl2N3O4S/c1-3-14-32-28(36)26(16-20-8-5-4-6-9-20)33(18-21-10-7-11-22(29)15-21)27(35)19-34(39(2,37)38)23-12-13-24(30)25(31)17-23/h4-13,15,17,26H,3,14,16,18-19H2,1-2H3,(H,32,36).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?

2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 655.44 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132644059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).