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

C37H38BrCl2N3O4S — CID 133253061

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

2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253061) has the molecular formula C37H38BrCl2N3O4S and a molecular weight of 771.61 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133253061
• Molecular Formula: C37H38BrCl2N3O4S
• Molecular Weight: 771.61 g/mol
• Exact Mass: 769.11
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C37H38BrCl2N3O4S/c1-26-15-18-32(19-16-26)48(46,47)43(31-17-20-33(39)34(40)23-31)25-36(44)42(24-28-11-8-12-29(38)21-28)35(22-27-9-4-2-5-10-27)37(45)41-30-13-6-3-7-14-30/h2,4-5,8-12,15-21,23,30,35H,3,6-7,13-14,22,24-25H2,1H3,(H,41,45)
• InChIKey: SJHNTLXEJTUKCU-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.61
LogP ≤ 5	8.35
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-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253061) is 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is SJHNTLXEJTUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BrCl2N3O4S/c1-26-15-18-32(19-16-26)48(46,47)43(31-17-20-33(39)34(40)23-31)25-36(44)42(24-28-11-8-12-29(38)21-28)35(22-27-9-4-2-5-10-27)37(45)41-30-13-6-3-7-14-30/h2,4-5,8-12,15-21,23,30,35H,3,6-7,13-14,22,24-25H2,1H3,(H,41,45).

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

2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 771.61 g/mol, XLogP of 8.35, 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-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).