2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C33H32BrClN4O7S — CID 132647663

About 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132647663) has the molecular formula C33H32BrClN4O7S and a molecular weight of 744.06 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132647663
• Molecular Formula: C33H32BrClN4O7S
• Molecular Weight: 744.06 g/mol
• Exact Mass: 742.09
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H32BrClN4O7S/c1-22-9-15-27(19-28(22)39(42)43)47(44,45)38(29-18-26(35)14-16-31(29)46-3)21-32(40)37(20-24-10-12-25(34)13-11-24)30(33(41)36-2)17-23-7-5-4-6-8-23/h4-16,18-19,30H,17,20-21H2,1-3H3,(H,36,41)
• InChIKey: KJQHOXHQCDODJR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.06
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132647663) is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is KJQHOXHQCDODJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClN4O7S/c1-22-9-15-27(19-28(22)39(42)43)47(44,45)38(29-18-26(35)14-16-31(29)46-3)21-32(40)37(20-24-10-12-25(34)13-11-24)30(33(41)36-2)17-23-7-5-4-6-8-23/h4-16,18-19,30H,17,20-21H2,1-3H3,(H,36,41).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 744.06 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132647663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).