3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide

C35H34ClN5O7S — CID 11456771

About 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide (PubChem CID 11456771) has the molecular formula C35H34ClN5O7S and a molecular weight of 704.21 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide
• PubChem CID: 11456771
• Molecular Formula: C35H34ClN5O7S
• Molecular Weight: 704.21 g/mol
• Exact Mass: 703.19
• IUPAC Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1
• InChI: InChI=1S/C35H34ClN5O7S/c1-24-20-33(30-21-26(36)8-14-31(30)38-24)37-17-19-40(49(45,46)29-12-10-28(47-2)11-13-29)18-16-35(42)39-32-15-9-27(41(43)44)22-34(32)48-23-25-6-4-3-5-7-25/h3-15,20-22H,16-19,23H2,1-2H3,(H,37,38)(H,39,42)
• InChIKey: WQKDXWGRZVVENA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 153.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.21
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide?

The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide (CID 11456771) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide.

What is the SMILES notation for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide?

The canonical SMILES for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1.

What is the InChIKey of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide?

The InChIKey is WQKDXWGRZVVENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O7S/c1-24-20-33(30-21-26(36)8-14-31(30)38-24)37-17-19-40(49(45,46)29-12-10-28(47-2)11-13-29)18-16-35(42)39-32-15-9-27(41(43)44)22-34(32)48-23-25-6-4-3-5-7-25/h3-15,20-22H,16-19,23H2,1-2H3,(H,37,38)(H,39,42).

What are the key properties of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide?

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide has a molecular weight of 704.21 g/mol, XLogP of 6.82, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 11456771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).