N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C26H42N4O5S — CID 68869647

About N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 68869647) has the molecular formula C26H42N4O5S and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
• PubChem CID: 68869647
• Molecular Formula: C26H42N4O5S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.29
• IUPAC Name: N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C4CC4)CC3)CC2)c(C)c1
• InChI: InChI=1S/C26H42N4O5S/c1-20-17-24(34-4)18-21(2)26(20)36(32,33)27(3)15-16-35-19-25(31)30-13-11-29(12-14-30)23-7-9-28(10-8-23)22-5-6-22/h17-18,22-23H,5-16,19H2,1-4H3
• InChIKey: HNUXWOGYADARRZ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

The IUPAC name of N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 68869647) is N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

What is the SMILES notation for N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

The canonical SMILES for N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C4CC4)CC3)CC2)c(C)c1.

What is the InChIKey of N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

The InChIKey is HNUXWOGYADARRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5S/c1-20-17-24(34-4)18-21(2)26(20)36(32,33)27(3)15-16-35-19-25(31)30-13-11-29(12-14-30)23-7-9-28(10-8-23)22-5-6-22/h17-18,22-23H,5-16,19H2,1-4H3.

What are the key properties of N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?

N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 522.71 g/mol, XLogP of 1.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(1-cyclopropylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 68869647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).