4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide

C26H28ClFN2O5S2 — CID 98422629

About 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide

4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 98422629) has the molecular formula C26H28ClFN2O5S2 and a molecular weight of 567.10 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide
• PubChem CID: 98422629
• Molecular Formula: C26H28ClFN2O5S2
• Molecular Weight: 567.10 g/mol
• Exact Mass: 566.11
• IUPAC Name: 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H28ClFN2O5S2/c1-34-15-4-13-29(37(32,33)20-9-7-19(27)8-10-20)17-26(31)30-14-11-25-21(12-16-36-25)23(30)18-35-24-6-3-2-5-22(24)28/h2-3,5-10,12,16,23H,4,11,13-15,17-18H2,1H3/t23-/m1/s1
• InChIKey: SGARSPVINYZXAP-HSZRJFAPSA-N
• XLogP: 4.77
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.10
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
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 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 98422629) is 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

The InChIKey is SGARSPVINYZXAP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28ClFN2O5S2/c1-34-15-4-13-29(37(32,33)20-9-7-19(27)8-10-20)17-26(31)30-14-11-25-21(12-16-36-25)23(30)18-35-24-6-3-2-5-22(24)28/h2-3,5-10,12,16,23H,4,11,13-15,17-18H2,1H3/t23-/m1/s1.

What are the key properties of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide?

4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 567.10 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 98422629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).