N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C26H43N5O5S — CID 143858305

About N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 143858305) has the molecular formula C26H43N5O5S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
• PubChem CID: 143858305
• Molecular Formula: C26H43N5O5S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
• SMILES: [H]/N=C/CC1(N2CCN(C)CC2)CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1
• InChI: InChI=1S/C26H43N5O5S/c1-21-18-23(35-5)19-22(2)25(21)37(33,34)29(4)16-17-36-20-24(32)30-10-7-26(6-9-27,8-11-30)31-14-12-28(3)13-15-31/h9,18-19,27H,6-8,10-17,20H2,1-5H3/b27-9+
• InChIKey: SCQPRZPTIOZXDZ-OXUBWTJQSA-N
• XLogP: 1.60
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 143858305) is N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is [H]/N=C/CC1(N2CCN(C)CC2)CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1.

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

The InChIKey is SCQPRZPTIOZXDZ-OXUBWTJQSA-N. The full InChI is InChI=1S/C26H43N5O5S/c1-21-18-23(35-5)19-22(2)25(21)37(33,34)29(4)16-17-36-20-24(32)30-10-7-26(6-9-27,8-11-30)31-14-12-28(3)13-15-31/h9,18-19,27H,6-8,10-17,20H2,1-5H3/b27-9+.

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

N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 537.73 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 143858305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).