3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide

C39H36ClN5O7S — CID 11274214

About 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide (PubChem CID 11274214) has the molecular formula C39H36ClN5O7S and a molecular weight of 754.27 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide
• PubChem CID: 11274214
• Molecular Formula: C39H36ClN5O7S
• Molecular Weight: 754.27 g/mol
• Exact Mass: 753.20
• IUPAC Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C39H36ClN5O7S/c1-26-21-37(34-23-30(40)9-15-35(34)42-26)41-18-20-44(53(49,50)33-13-11-32(51-2)12-14-33)19-17-39(46)43-36-16-10-31(45(47)48)24-38(36)52-25-27-7-8-28-5-3-4-6-29(28)22-27/h3-16,21-24H,17-20,25H2,1-2H3,(H,41,42)(H,43,46)
• InChIKey: DIEPOFMKLJYNSH-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 153.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.27
LogP ≤ 5	7.98
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-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide?

The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide (CID 11274214) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide.

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

The canonical SMILES for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccc3ccccc3c2)cc1.

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

The InChIKey is DIEPOFMKLJYNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClN5O7S/c1-26-21-37(34-23-30(40)9-15-35(34)42-26)41-18-20-44(53(49,50)33-13-11-32(51-2)12-14-33)19-17-39(46)43-36-16-10-31(45(47)48)24-38(36)52-25-27-7-8-28-5-3-4-6-29(28)22-27/h3-16,21-24H,17-20,25H2,1-2H3,(H,41,42)(H,43,46).

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

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide has a molecular weight of 754.27 g/mol, XLogP of 7.98, 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-[2-(naphthalen-2-ylmethoxy)-4-nitrophenyl]propanamide is sourced from PubChem (CID 11274214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).