N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide

C25H31N3O5S — CID 54643222

About N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54643222) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
• PubChem CID: 54643222
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1
• InChI: InChI=1S/C25H31N3O5S/c1-19-7-10-22(11-8-19)34(31,32)26-23-12-9-21(33-24(23)18-29)17-25(30)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-12,21,23-24,26,29H,13-18H2,1H3/t21-,23+,24-/m0/s1
• InChIKey: XYWSMZPMUNHWKG-QTJGBDASSA-N
• XLogP: 1.70
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide (CID 54643222) is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1.

What is the InChIKey of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

The InChIKey is XYWSMZPMUNHWKG-QTJGBDASSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-19-7-10-22(11-8-19)34(31,32)26-23-12-9-21(33-24(23)18-29)17-25(30)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-12,21,23-24,26,29H,13-18H2,1H3/t21-,23+,24-/m0/s1.

What are the key properties of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide?

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54643222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).