5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide

C27H23ClN4O5S — CID 151740033

About 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide

5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 151740033) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 151740033
• Molecular Formula: C27H23ClN4O5S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.11
• IUPAC Name: 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide
• SMILES: COc1cc(C(=O)N(C)C)ncc1C#Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC)c2cccnc12
• InChI: InChI=1S/C27H23ClN4O5S/c1-32(2)27(33)22-15-24(37-4)18(16-30-22)8-7-17-14-19(28)9-10-21(17)31-38(34,35)25-12-11-23(36-3)20-6-5-13-29-26(20)25/h5-6,9-16,31H,1-4H3
• InChIKey: RMIHTEHARJKIFL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide (CID 151740033) is 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide is COc1cc(C(=O)N(C)C)ncc1C#Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC)c2cccnc12.

What is the InChIKey of 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is RMIHTEHARJKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-32(2)27(33)22-15-24(37-4)18(16-30-22)8-7-17-14-19(28)9-10-21(17)31-38(34,35)25-12-11-23(36-3)20-6-5-13-29-26(20)25/h5-6,9-16,31H,1-4H3.

What are the key properties of 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide?

5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 551.02 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 151740033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).