N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide

C28H31F3N2O3S2 — CID 4598513

About N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4598513) has the molecular formula C28H31F3N2O3S2 and a molecular weight of 564.70 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 4598513
• Molecular Formula: C28H31F3N2O3S2
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.17
• IUPAC Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31F3N2O3S2/c1-3-4-7-15-32(38(35,36)22-11-8-10-21(18-22)28(29,30)31)19-26(34)33-16-13-25-24(14-17-37-25)27(33)23-12-6-5-9-20(23)2/h5-6,8-12,14,17-18,27H,3-4,7,13,15-16,19H2,1-2H3
• InChIKey: NAVWTQYEMIACGR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide (CID 4598513) is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide is CCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)S(=O)(=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is NAVWTQYEMIACGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3S2/c1-3-4-7-15-32(38(35,36)22-11-8-10-21(18-22)28(29,30)31)19-26(34)33-16-13-25-24(14-17-37-25)27(33)23-12-6-5-9-20(23)2/h5-6,8-12,14,17-18,27H,3-4,7,13,15-16,19H2,1-2H3.

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

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 564.70 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4598513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).