2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H35BrClN3O4S — CID 133259086

About 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259086) has the molecular formula C30H35BrClN3O4S and a molecular weight of 649.05 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133259086
• Molecular Formula: C30H35BrClN3O4S
• Molecular Weight: 649.05 g/mol
• Exact Mass: 647.12
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C30H35BrClN3O4S/c1-5-22(3)33-30(37)28(17-23-9-7-6-8-10-23)34(19-24-12-14-25(31)15-13-24)29(36)20-35(40(4,38)39)27-18-26(32)16-11-21(27)2/h6-16,18,22,28H,5,17,19-20H2,1-4H3,(H,33,37)
• InChIKey: MOCVLMOYVUEILX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259086) is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is MOCVLMOYVUEILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrClN3O4S/c1-5-22(3)33-30(37)28(17-23-9-7-6-8-10-23)34(19-24-12-14-25(31)15-13-24)29(36)20-35(40(4,38)39)27-18-26(32)16-11-21(27)2/h6-16,18,22,28H,5,17,19-20H2,1-4H3,(H,33,37).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 649.05 g/mol, XLogP of 5.73, 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-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).