4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C30H23ClN4O5S2 — CID 22730498

About 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 22730498) has the molecular formula C30H23ClN4O5S2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 22730498
• Molecular Formula: C30H23ClN4O5S2
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.08
• IUPAC Name: 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2cccc3ccc(Cl)nc23)cc1
• InChI: InChI=1S/C30H23ClN4O5S2/c31-28-16-13-21-5-4-8-25(29(21)33-28)20-9-11-22(12-10-20)30(36)34-42(39,40)24-14-15-26(27(19-24)35(37)38)32-17-18-41-23-6-2-1-3-7-23/h1-16,19,32H,17-18H2,(H,34,36)
• InChIKey: JNSUHYWBAKVALB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 22730498) is 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2cccc3ccc(Cl)nc23)cc1.

What is the InChIKey of 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The InChIKey is JNSUHYWBAKVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O5S2/c31-28-16-13-21-5-4-8-25(29(21)33-28)20-9-11-22(12-10-20)30(36)34-42(39,40)24-14-15-26(27(19-24)35(37)38)32-17-18-41-23-6-2-1-3-7-23/h1-16,19,32H,17-18H2,(H,34,36).

What are the key properties of 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 619.12 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 22730498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).