4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide

C25H26ClN3O6S2 — CID 3419129

About 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide

4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide (PubChem CID 3419129) has the molecular formula C25H26ClN3O6S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
• PubChem CID: 3419129
• Molecular Formula: C25H26ClN3O6S2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.10
• IUPAC Name: 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H26ClN3O6S2/c1-35-14-5-12-27(37(33,34)19-8-9-21(26)22(16-19)29(31)32)17-24(30)28-13-10-23-20(11-15-36-23)25(28)18-6-3-2-4-7-18/h2-4,6-9,11,15-16,25H,5,10,12-14,17H2,1H3
• InChIKey: ZWHRNIBGYREFDA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide (CID 3419129) is 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide?

The InChIKey is ZWHRNIBGYREFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S2/c1-35-14-5-12-27(37(33,34)19-8-9-21(26)22(16-19)29(31)32)17-24(30)28-13-10-23-20(11-15-36-23)25(28)18-6-3-2-4-7-18/h2-4,6-9,11,15-16,25H,5,10,12-14,17H2,1H3.

What are the key properties of 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide?

4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide has a molecular weight of 564.09 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 3419129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).