4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide

C25H26ClN3O6S2 — CID 4038047

About 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide

4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide (PubChem CID 4038047) has the molecular formula C25H26ClN3O6S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
• PubChem CID: 4038047
• Molecular Formula: C25H26ClN3O6S2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.10
• IUPAC Name: 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H26ClN3O6S2/c1-17-3-5-18(6-4-17)25-20-10-14-36-23(20)9-11-28(25)24(30)16-27(12-13-35-2)37(33,34)19-7-8-21(26)22(15-19)29(31)32/h3-8,10,14-15,25H,9,11-13,16H2,1-2H3
• InChIKey: BNUBVIVSEFATHR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

The IUPAC name of 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide (CID 4038047) is 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide.

What is the SMILES notation for 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

The canonical SMILES for 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide is COCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

The InChIKey is BNUBVIVSEFATHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S2/c1-17-3-5-18(6-4-17)25-20-10-14-36-23(20)9-11-28(25)24(30)16-27(12-13-35-2)37(33,34)19-7-8-21(26)22(15-19)29(31)32/h3-8,10,14-15,25H,9,11-13,16H2,1-2H3.

What are the key properties of 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide?

4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide has a molecular weight of 564.09 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4038047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).