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

C26H29ClN2O4S2 — CID 3897296

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

4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 3897296) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 3897296
• Molecular Formula: C26H29ClN2O4S2
• Molecular Weight: 533.12 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H29ClN2O4S2/c1-19-4-6-20(7-5-19)26-23-13-17-34-24(23)12-15-29(26)25(30)18-28(14-3-16-33-2)35(31,32)22-10-8-21(27)9-11-22/h4-11,13,17,26H,3,12,14-16,18H2,1-2H3
• InChIKey: HJBCOVACACGJQD-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.12
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 3897296) is 4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

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

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

The InChIKey is HJBCOVACACGJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-19-4-6-20(7-5-19)26-23-13-17-34-24(23)12-15-29(26)25(30)18-28(14-3-16-33-2)35(31,32)22-10-8-21(27)9-11-22/h4-11,13,17,26H,3,12,14-16,18H2,1-2H3.

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

4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 533.12 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 3897296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).