2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C24H31BrClN3O5S — CID 133145910

About 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133145910) has the molecular formula C24H31BrClN3O5S and a molecular weight of 588.95 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 133145910
• Molecular Formula: C24H31BrClN3O5S
• Molecular Weight: 588.95 g/mol
• Exact Mass: 587.09
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C24H31BrClN3O5S/c1-16(23(31)27-24(2,3)4)28(14-17-8-7-9-18(25)12-17)22(30)15-29(35(6,32)33)20-13-19(26)10-11-21(20)34-5/h7-13,16H,14-15H2,1-6H3,(H,27,31)
• InChIKey: SQBADWACWNBQFP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.95
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 133145910) is 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The InChIKey is SQBADWACWNBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrClN3O5S/c1-16(23(31)27-24(2,3)4)28(14-17-8-7-9-18(25)12-17)22(30)15-29(35(6,32)33)20-13-19(26)10-11-21(20)34-5/h7-13,16H,14-15H2,1-6H3,(H,27,31).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 588.95 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).