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

C39H36ClN5O6S — CID 89273528

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

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrosophenyl]propanamide (PubChem CID 89273528) has the molecular formula C39H36ClN5O6S and a molecular weight of 738.27 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-nitrosophenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrosophenyl]propanamide
• PubChem CID: 89273528
• Molecular Formula: C39H36ClN5O6S
• Molecular Weight: 738.27 g/mol
• Exact Mass: 737.21
• IUPAC Name: 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrosophenyl]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(N=O)cc2OCc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C39H36ClN5O6S/c1-26-21-37(34-23-30(40)9-15-35(34)42-26)41-18-20-45(52(48,49)33-13-11-32(50-2)12-14-33)19-17-39(46)43-36-16-10-31(44-47)24-38(36)51-25-27-7-8-28-5-3-4-6-29(28)22-27/h3-16,21-24H,17-20,25H2,1-2H3,(H,41,42)(H,43,46)
• InChIKey: OKMQYXSHTIBFTE-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.27
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-nitrosophenyl]propanamide?

The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrosophenyl]propanamide (CID 89273528) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrosophenyl]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-nitrosophenyl]propanamide?

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

The InChIKey is OKMQYXSHTIBFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClN5O6S/c1-26-21-37(34-23-30(40)9-15-35(34)42-26)41-18-20-45(52(48,49)33-13-11-32(50-2)12-14-33)19-17-39(46)43-36-16-10-31(44-47)24-38(36)51-25-27-7-8-28-5-3-4-6-29(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-nitrosophenyl]propanamide?

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-(naphthalen-2-ylmethoxy)-4-nitrosophenyl]propanamide has a molecular weight of 738.27 g/mol, XLogP of 8.47, 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-nitrosophenyl]propanamide is sourced from PubChem (CID 89273528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).