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

C34H35BrN4O7S — CID 132647477

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

2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132647477) has the molecular formula C34H35BrN4O7S and a molecular weight of 723.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132647477
• Molecular Formula: C34H35BrN4O7S
• Molecular Weight: 723.65 g/mol
• Exact Mass: 722.14
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C34H35BrN4O7S/c1-4-36-34(41)32(20-25-9-6-5-7-10-25)37(22-26-11-8-12-27(35)19-26)33(40)23-38(28-14-16-29(46-3)17-15-28)47(44,45)30-18-13-24(2)31(21-30)39(42)43/h5-19,21,32H,4,20,22-23H2,1-3H3,(H,36,41)
• InChIKey: KNFQZZRUIMFBSC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.65
LogP ≤ 5	5.65
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-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132647477) is 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is KNFQZZRUIMFBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN4O7S/c1-4-36-34(41)32(20-25-9-6-5-7-10-25)37(22-26-11-8-12-27(35)19-26)33(40)23-38(28-14-16-29(46-3)17-15-28)47(44,45)30-18-13-24(2)31(21-30)39(42)43/h5-19,21,32H,4,20,22-23H2,1-3H3,(H,36,41).

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

2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 723.65 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132647477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).