N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide

C28H29ClN4O4S — CID 100796036

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide (PubChem CID 100796036) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 100796036
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
• InChI: InChI=1S/C28H29ClN4O4S/c1-20-9-12-26(37-2)27(17-20)38(35,36)33(22-7-4-3-5-8-22)19-28(34)32-15-6-14-30-24-13-16-31-25-18-21(29)10-11-23(24)25/h3-5,7-13,16-18H,6,14-15,19H2,1-2H3,(H,30,31)(H,32,34)
• InChIKey: YZZSYKLTQINKAN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide (CID 100796036) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1.

What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is YZZSYKLTQINKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-20-9-12-26(37-2)27(17-20)38(35,36)33(22-7-4-3-5-8-22)19-28(34)32-15-6-14-30-24-13-16-31-25-18-21(29)10-11-23(24)25/h3-5,7-13,16-18H,6,14-15,19H2,1-2H3,(H,30,31)(H,32,34).

What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 553.08 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100796036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).