(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H38BrCl2N3O4S — CID 100635361

About (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100635361) has the molecular formula C37H38BrCl2N3O4S and a molecular weight of 771.61 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100635361
• Molecular Formula: C37H38BrCl2N3O4S
• Molecular Weight: 771.61 g/mol
• Exact Mass: 769.11
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1
• InChI: InChI=1S/C37H38BrCl2N3O4S/c1-26-12-18-34(19-13-26)48(46,47)43(33-22-30(39)21-31(40)23-33)25-36(44)42(24-28-14-16-29(38)17-15-28)35(20-27-8-4-2-5-9-27)37(45)41-32-10-6-3-7-11-32/h2,4-5,8-9,12-19,21-23,32,35H,3,6-7,10-11,20,24-25H2,1H3,(H,41,45)/t35-/m0/s1
• InChIKey: CBZDEEYFZCTEHW-DHUJRADRSA-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 (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100635361) is (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is CBZDEEYFZCTEHW-DHUJRADRSA-N. The full InChI is InChI=1S/C37H38BrCl2N3O4S/c1-26-12-18-34(19-13-26)48(46,47)43(33-22-30(39)21-31(40)23-33)25-36(44)42(24-28-14-16-29(38)17-15-28)35(20-27-8-4-2-5-9-27)37(45)41-32-10-6-3-7-11-32/h2,4-5,8-9,12-19,21-23,32,35H,3,6-7,10-11,20,24-25H2,1H3,(H,41,45)/t35-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-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 (2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).