2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C29H32Cl2N4O7S — CID 132698339

About 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132698339) has the molecular formula C29H32Cl2N4O7S and a molecular weight of 651.57 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
• PubChem CID: 132698339
• Molecular Formula: C29H32Cl2N4O7S
• Molecular Weight: 651.57 g/mol
• Exact Mass: 650.14
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H32Cl2N4O7S/c1-5-15-32-29(37)20(3)33(17-24-25(30)7-6-8-26(24)31)28(36)18-34(21-10-12-22(42-4)13-11-21)43(40,41)23-14-9-19(2)27(16-23)35(38)39/h6-14,16,20H,5,15,17-18H2,1-4H3,(H,32,37)
• InChIKey: CXLLZHVSJRWCBO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.57
LogP ≤ 5	5.36
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-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132698339) is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?

The InChIKey is CXLLZHVSJRWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O7S/c1-5-15-32-29(37)20(3)33(17-24-25(30)7-6-8-26(24)31)28(36)18-34(21-10-12-22(42-4)13-11-21)43(40,41)23-14-9-19(2)27(16-23)35(38)39/h6-14,16,20H,5,15,17-18H2,1-4H3,(H,32,37).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 651.57 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132698339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).