2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C33H32BrCl2N3O4S — CID 132647426

About 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132647426) has the molecular formula C33H32BrCl2N3O4S and a molecular weight of 717.51 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132647426
• Molecular Formula: C33H32BrCl2N3O4S
• Molecular Weight: 717.51 g/mol
• Exact Mass: 715.07
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H32BrCl2N3O4S/c1-3-37-33(41)31(19-24-7-5-4-6-8-24)38(21-25-11-13-26(34)14-12-25)32(40)22-39(27-15-18-29(35)30(36)20-27)44(42,43)28-16-9-23(2)10-17-28/h4-18,20,31H,3,19,21-22H2,1-2H3,(H,37,41)
• InChIKey: OZXIZIQMMDXWNN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.51
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132647426) is 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is OZXIZIQMMDXWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrCl2N3O4S/c1-3-37-33(41)31(19-24-7-5-4-6-8-24)38(21-25-11-13-26(34)14-12-25)32(40)22-39(27-15-18-29(35)30(36)20-27)44(42,43)28-16-9-23(2)10-17-28/h4-18,20,31H,3,19,21-22H2,1-2H3,(H,37,41).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 717.51 g/mol, XLogP of 7.04, 12 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-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132647426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).